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

C25H21N5O3 — CID 121231235

IUPAC2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
SMILESCC(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21
InChIInChI=1S/C25H21N5O3/c1-16(15-31)30-14-22(21-13-27-7-6-23(21)30)25(33)19-9-20(12-28-11-19)29-24(32)8-17-2-4-18(10-26)5-3-17/h2-7,9,11-14,16,31H,8,15H2,1H3,(H,29,32)
InChIKeyOKCMWGGAQUGNCO-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.27
Rot. Bonds7

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

2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide (PubChem CID 121231235) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
PubChem CID121231235
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
SMILESCC(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21
InChIInChI=1S/C25H21N5O3/c1-16(15-31)30-14-22(21-13-27-7-6-23(21)30)25(33)19-9-20(12-28-11-19)29-24(32)8-17-2-4-18(10-26)5-3-17/h2-7,9,11-14,16,31H,8,15H2,1H3,(H,29,32)
InChIKeyOKCMWGGAQUGNCO-UHFFFAOYSA-N
XLogP3.27
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Cyanophenyl)-N-{5-[7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}acetamide
CID 70847539
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)ethane-1,2-dione
CID 507751
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828
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
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 59918907
1-[(4-cyanophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937665
US10072005, Example 57
CID 117973700
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide (CID 121231235) is 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-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-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide is CC(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-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is OKCMWGGAQUGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-16(15-31)30-14-22(21-13-27-7-6-23(21)30)25(33)19-9-20(12-28-11-19)29-24(32)8-17-2-4-18(10-26)5-3-17/h2-7,9,11-14,16,31H,8,15H2,1H3,(H,29,32).
What are the key properties of 2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide?
2-(4-cyanophenyl)-N-[5-[1-(1-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 439.48 g/mol, XLogP of 3.27, 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-hydroxypropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 121231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).