1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide

C21H22BrN3O2 — CID 123709235

IUPAC1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1O)c1cn(Cc2ccc(Br)cc2)c2cccnc12
InChIInChI=1S/C21H22BrN3O2/c22-15-9-7-14(8-10-15)12-25-13-16(20-18(25)5-3-11-23-20)21(27)24-17-4-1-2-6-19(17)26/h3,5,7-11,13,17,19,26H,1-2,4,6,12H2,(H,24,27)
InChIKeyQAGPLTQVRIERPT-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.88
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide

1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 123709235) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID123709235
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1O)c1cn(Cc2ccc(Br)cc2)c2cccnc12
InChIInChI=1S/C21H22BrN3O2/c22-15-9-7-14(8-10-15)12-25-13-16(20-18(25)5-3-11-23-20)21(27)24-17-4-1-2-6-19(17)26/h3,5,7-11,13,17,19,26H,1-2,4,6,12H2,(H,24,27)
InChIKeyQAGPLTQVRIERPT-UHFFFAOYSA-N
XLogP3.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123495470
N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-6-[(4-pyrazol-1-ylphenyl)methyl]-1,6-naphthyridine-8-carboxamide
CID 162772174
1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 121464527
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772225
1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312875
8-amino-5-[(4-chlorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-7-carboxamide
CID 130229233
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312988
2-(4-bromophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]acetamide
CID 94414749
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid
CID 151254600

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide (CID 123709235) is 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide is O=C(NC1CCCCC1O)c1cn(Cc2ccc(Br)cc2)c2cccnc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is QAGPLTQVRIERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-15-9-7-14(8-10-15)12-25-13-16(20-18(25)5-3-11-23-20)21(27)24-17-4-1-2-6-19(17)26/h3,5,7-11,13,17,19,26H,1-2,4,6,12H2,(H,24,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 123709235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).