4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide

C27H27ClN4O4 — CID 121458813

IUPAC4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CC[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H27ClN4O4/c1-29-26(35)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-21(28)13-22-25(31-24)32-27(30-22)36-20-11-10-19(14-33)23(34)12-20/h2-9,13,19-20,23,33-34H,10-12,14H2,1H3,(H,29,35)(H,30,31,32)/t19-,20+,23+/m1/s1
InChIKeyQDRLXWUGIHQUJS-QTEQDKRBSA-N
MW506.99 g/mol
LogP4.21
Rot. Bonds6

About 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide

4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide (PubChem CID 121458813) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide
PubChem CID121458813
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CC[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H27ClN4O4/c1-29-26(35)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-21(28)13-22-25(31-24)32-27(30-22)36-20-11-10-19(14-33)23(34)12-20/h2-9,13,19-20,23,33-34H,10-12,14H2,1H3,(H,29,35)(H,30,31,32)/t19-,20+,23+/m1/s1
InChIKeyQDRLXWUGIHQUJS-QTEQDKRBSA-N
XLogP4.21
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol
CID 121458795
4-[4-(6-chloro-2-cyclohexyloxy-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]benzamide
CID 126576172
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077322
4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
CID 90160608
4-[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 123540507
(2S,4S)-4-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolane-2-carboxamide
CID 144579796
3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
CID 90160449
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol
CID 121458828
5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123140376
[4-[[5-(4-bromophenyl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 123567423
5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123770443
4-[[6-chloro-5-[4-[4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
CID 168904478

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide (CID 121458813) is 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CC[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide?
The InChIKey is QDRLXWUGIHQUJS-QTEQDKRBSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-29-26(35)18-8-4-16(5-9-18)15-2-6-17(7-3-15)24-21(28)13-22-25(31-24)32-27(30-22)36-20-11-10-19(14-33)23(34)12-20/h2-9,13,19-20,23,33-34H,10-12,14H2,1H3,(H,29,35)(H,30,31,32)/t19-,20+,23+/m1/s1.
What are the key properties of 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide?
4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide has a molecular weight of 506.99 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 121458813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).