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

C28H22FN7O2 — CID 121316908

IUPAC5-cyano-N-[2-(4-fluorophenyl)ethyl]-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)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C28H22FN7O2/c29-22-7-3-17(4-8-22)9-10-31-27(37)23-11-19(13-30)15-33-25(23)32-14-18-1-5-20(6-2-18)21-12-24-26(34-16-21)36-28(38)35-24/h1-8,11-12,15-16H,9-10,14H2,(H,31,37)(H,32,33)(H2,34,35,36,38)
InChIKeyJYCFXEKCPQGPAT-UHFFFAOYSA-N
MW507.53 g/mol
LogP3.91
Rot. Bonds8

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

5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 121316908) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide
PubChem CID121316908
Molecular FormulaC28H22FN7O2
Molecular Weight507.53 g/mol
Exact Mass507.18
IUPAC Name5-cyano-N-[2-(4-fluorophenyl)ethyl]-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)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C28H22FN7O2/c29-22-7-3-17(4-8-22)9-10-31-27(37)23-11-19(13-30)15-33-25(23)32-14-18-1-5-20(6-2-18)21-12-24-26(34-16-21)36-28(38)35-24/h1-8,11-12,15-16H,9-10,14H2,(H,31,37)(H,32,33)(H2,34,35,36,38)
InChIKeyJYCFXEKCPQGPAT-UHFFFAOYSA-N
XLogP3.91
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide (CID 121316908) is 5-cyano-N-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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)NCCc2ccc(F)cc2)c1.
What is the InChIKey of 5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is JYCFXEKCPQGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c29-22-7-3-17(4-8-22)9-10-31-27(37)23-11-19(13-30)15-33-25(23)32-14-18-1-5-20(6-2-18)21-12-24-26(34-16-21)36-28(38)35-24/h1-8,11-12,15-16H,9-10,14H2,(H,31,37)(H,32,33)(H2,34,35,36,38).
What are the key properties of 5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 121316908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).