3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide

C28H22N6O3 — CID 135954728

IUPAC3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2cccc3[nH]c(-c4c(NC[C@@H](O)c5ccccc5)cc[nH]c4=O)nc23)c1
InChIInChI=1S/C28H22N6O3/c29-15-17-6-4-9-19(14-17)27(36)33-22-11-5-10-21-25(22)34-26(32-21)24-20(12-13-30-28(24)37)31-16-23(35)18-7-2-1-3-8-18/h1-14,23,35H,16H2,(H,32,34)(H,33,36)(H2,30,31,37)/t23-/m1/s1
InChIKeySBFOMBKZPIJQJH-HSZRJFAPSA-N
MW490.52 g/mol
LogP4.19
Rot. Bonds7

About 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide

3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide (PubChem CID 135954728) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
PubChem CID135954728
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2cccc3[nH]c(-c4c(NC[C@@H](O)c5ccccc5)cc[nH]c4=O)nc23)c1
InChIInChI=1S/C28H22N6O3/c29-15-17-6-4-9-19(14-17)27(36)33-22-11-5-10-21-25(22)34-26(32-21)24-20(12-13-30-28(24)37)31-16-23(35)18-7-2-1-3-8-18/h1-14,23,35H,16H2,(H,32,34)(H,33,36)(H2,30,31,37)/t23-/m1/s1
InChIKeySBFOMBKZPIJQJH-HSZRJFAPSA-N
XLogP4.19
TPSA146.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-N-[2-[2-oxo-4-(pyridin-2-ylmethylamino)-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
CID 135886380
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681563
3-[4-chloro-6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 135681775
2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
CID 136595939
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681889
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 142923527
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
N-(1H-benzimidazol-2-yl)-3-cyanobenzamide
CID 2635761
3-cyano-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499508

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide (CID 135954728) is 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide is N#Cc1cccc(C(=O)Nc2cccc3[nH]c(-c4c(NC[C@@H](O)c5ccccc5)cc[nH]c4=O)nc23)c1.
What is the InChIKey of 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?
The InChIKey is SBFOMBKZPIJQJH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H22N6O3/c29-15-17-6-4-9-19(14-17)27(36)33-22-11-5-10-21-25(22)34-26(32-21)24-20(12-13-30-28(24)37)31-16-23(35)18-7-2-1-3-8-18/h1-14,23,35H,16H2,(H,32,34)(H,33,36)(H2,30,31,37)/t23-/m1/s1.
What are the key properties of 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?
3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide has a molecular weight of 490.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide is sourced from PubChem (CID 135954728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).