5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide

C27H19F2N7O2 — CID 67086284

IUPAC5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H19F2N7O2/c28-21-6-3-16(8-22(21)29)12-34-26(37)20-7-17(10-30)13-32-24(20)31-11-15-1-4-18(5-2-15)19-9-23-25(33-14-19)36-27(38)35-23/h1-9,13-14H,11-12H2,(H,31,32)(H,34,37)(H2,33,35,36,38)
InChIKeyYFUSIJADIAJPJT-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.01
Rot. Bonds7

About 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide

5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 67086284) has the molecular formula C27H19F2N7O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
PubChem CID67086284
Molecular FormulaC27H19F2N7O2
Molecular Weight511.49 g/mol
Exact Mass511.16
IUPAC Name5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H19F2N7O2/c28-21-6-3-16(8-22(21)29)12-34-26(37)20-7-17(10-30)13-32-24(20)31-11-15-1-4-18(5-2-15)19-9-23-25(33-14-19)36-27(38)35-23/h1-9,13-14H,11-12H2,(H,31,32)(H,34,37)(H2,33,35,36,38)
InChIKeyYFUSIJADIAJPJT-UHFFFAOYSA-N
XLogP4.01
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (CID 67086284) is 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide is N#Cc1cnc(NCc2ccc(-c3cnc4[nH]c(=O)[nH]c4c3)cc2)c(C(=O)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is YFUSIJADIAJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7O2/c28-21-6-3-16(8-22(21)29)12-34-26(37)20-7-17(10-30)13-32-24(20)31-11-15-1-4-18(5-2-15)19-9-23-25(33-14-19)36-27(38)35-23/h1-9,13-14H,11-12H2,(H,31,32)(H,34,37)(H2,33,35,36,38).
What are the key properties of 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3,4-difluorophenyl)methyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).