1TI

4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

Created: 2021-07-08
Last modified:  2022-07-06

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count17
2D diagram of 1TI
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Chemical Component Summary

Name4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[(3~{S})-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
FormulaC27 H27 F N6 O2
Molecular Weight486.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C
Canonical SMILESCACTVS3.385 Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(C#N)C5(CC5)C
InChIInChI1.03 InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m0/s1
InChIKeyInChI1.03 PFICVJYRZDMEIX-MHZLTWQESA-N

Related Resource References

Resource NameReference
PubChem 164513364