3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide

C28H26N6O3 — CID 52946949

IUPAC3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOc1ccc(Cn2c(NC(=O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)cc1
InChIInChI=1S/C28H26N6O3/c1-37-23-10-8-19(9-11-23)18-34-25-24(15-22(17-30-25)27(36)33-12-3-2-4-13-33)31-28(34)32-26(35)21-7-5-6-20(14-21)16-29/h5-11,14-15,17H,2-4,12-13,18H2,1H3,(H,31,32,35)
InChIKeyLCFAEAFTUJEECB-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.24
Rot. Bonds6

About 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide

3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide (PubChem CID 52946949) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
PubChem CID52946949
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOc1ccc(Cn2c(NC(=O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)cc1
InChIInChI=1S/C28H26N6O3/c1-37-23-10-8-19(9-11-23)18-34-25-24(15-22(17-30-25)27(36)33-12-3-2-4-13-33)31-28(34)32-26(35)21-7-5-6-20(14-21)16-29/h5-11,14-15,17H,2-4,12-13,18H2,1H3,(H,31,32,35)
InChIKeyLCFAEAFTUJEECB-UHFFFAOYSA-N
XLogP4.24
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide (CID 52946949) is 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide is COc1ccc(Cn2c(NC(=O)c3cccc(C#N)c3)nc3cc(C(=O)N4CCCCC4)cnc32)cc1.
What is the InChIKey of 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The InChIKey is LCFAEAFTUJEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-37-23-10-8-19(9-11-23)18-34-25-24(15-22(17-30-25)27(36)33-12-3-2-4-13-33)31-28(34)32-26(35)21-7-5-6-20(14-21)16-29/h5-11,14-15,17H,2-4,12-13,18H2,1H3,(H,31,32,35).
What are the key properties of 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide has a molecular weight of 494.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[(4-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 52946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).