3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C29H26N4O2 — CID 58188370

IUPAC3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)c(C#N)c1
InChIInChI=1S/C29H26N4O2/c1-18-7-10-26(25(12-18)16-30)22-13-23(28(34)27-6-4-5-11-31-27)15-24(14-22)29(35)33-20(3)21-9-8-19(2)32-17-21/h4-15,17,20,28,34H,1-3H3,(H,33,35)/t20-,28?/m1/s1
InChIKeyCXHNWYOWDPWEFL-HFLPEKOISA-N
MW462.55 g/mol
LogP5.20
Rot. Bonds6

About 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 58188370) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID58188370
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)c(C#N)c1
InChIInChI=1S/C29H26N4O2/c1-18-7-10-26(25(12-18)16-30)22-13-23(28(34)27-6-4-5-11-31-27)15-24(14-22)29(35)33-20(3)21-9-8-19(2)32-17-21/h4-15,17,20,28,34H,1-3H3,(H,33,35)/t20-,28?/m1/s1
InChIKeyCXHNWYOWDPWEFL-HFLPEKOISA-N
XLogP5.20
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 58188370) is 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccn3)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is CXHNWYOWDPWEFL-HFLPEKOISA-N. The full InChI is InChI=1S/C29H26N4O2/c1-18-7-10-26(25(12-18)16-30)22-13-23(28(34)27-6-4-5-11-31-27)15-24(14-22)29(35)33-20(3)21-9-8-19(2)32-17-21/h4-15,17,20,28,34H,1-3H3,(H,33,35)/t20-,28?/m1/s1.
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 462.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-[hydroxy(pyridin-2-yl)methyl]-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 58188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).