2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide

C26H23N5O3 — CID 118341231

IUPAC2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21
InChIInChI=1S/C26H23N5O3/c1-26(2,16-32)31-15-22(21-14-28-8-7-23(21)31)25(34)19-10-20(13-29-12-19)30-24(33)9-17-3-5-18(11-27)6-4-17/h3-8,10,12-15,32H,9,16H2,1-2H3,(H,30,33)
InChIKeyKNQUZBXKJSAGKQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.44
Rot. Bonds7

About 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide

2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide (PubChem CID 118341231) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
PubChem CID118341231
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21
InChIInChI=1S/C26H23N5O3/c1-26(2,16-32)31-15-22(21-14-28-8-7-23(21)31)25(34)19-10-20(13-29-12-19)30-24(33)9-17-3-5-18(11-27)6-4-17/h3-8,10,12-15,32H,9,16H2,1-2H3,(H,30,33)
InChIKeyKNQUZBXKJSAGKQ-UHFFFAOYSA-N
XLogP3.44
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
N-(2-aminophenyl)-4-[[2-hydroxyethyl-[(1-methylindol-3-yl)methyl]amino]methyl]benzamide
CID 11626094
(2-Benzyl-1-phenylpyrrolo[2,3-c]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44159020
[1-Phenyl-2-(1-phenyl-ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56661689
1-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937665
7-cyano-4-(ethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070092
7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070114
7-cyano-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070118
4-(4-cyanophenyl)-N-[1-[2-[4-[1-(2-hydroxyethyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]benzamide
CID 44532951
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 71517367
N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 122186862
(2-Benzyl-1-phenylpyrrolo[3,2-c]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44158907

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide (CID 118341231) is 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide is CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21.
What is the InChIKey of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is KNQUZBXKJSAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-26(2,16-32)31-15-22(21-14-28-8-7-23(21)31)25(34)19-10-20(13-29-12-19)30-24(33)9-17-3-5-18(11-27)6-4-17/h3-8,10,12-15,32H,9,16H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 118341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).