4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile

C24H22N6O — CID 118676670

IUPAC4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Cn3ccc4nc(-c5cn[nH]c5)ccc43)CC2)cc1
InChIInChI=1S/C24H22N6O/c25-13-17-1-3-19(4-2-17)24(31)29-10-7-18(8-11-29)16-30-12-9-22-23(30)6-5-21(28-22)20-14-26-27-15-20/h1-6,9,12,14-15,18H,7-8,10-11,16H2,(H,26,27)
InChIKeySXQSALMAYVROBX-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.85
Rot. Bonds4

About 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile

4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 118676670) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID118676670
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Cn3ccc4nc(-c5cn[nH]c5)ccc43)CC2)cc1
InChIInChI=1S/C24H22N6O/c25-13-17-1-3-19(4-2-17)24(31)29-10-7-18(8-11-29)16-30-12-9-22-23(30)6-5-21(28-22)20-14-26-27-15-20/h1-6,9,12,14-15,18H,7-8,10-11,16H2,(H,26,27)
InChIKeySXQSALMAYVROBX-UHFFFAOYSA-N
XLogP3.85
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676727
4-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]butan-1-one
CID 118676614
(4-fluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682755
(4-fluorophenyl)-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681779
3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676710
3-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118676675
(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118676691
(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681873
(2,3-difluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682756
(2,3-difluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681876
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 118917231

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile (CID 118676670) is 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC(Cn3ccc4nc(-c5cn[nH]c5)ccc43)CC2)cc1.
What is the InChIKey of 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is SXQSALMAYVROBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c25-13-17-1-3-19(4-2-17)24(31)29-10-7-18(8-11-29)16-30-12-9-22-23(30)6-5-21(28-22)20-14-26-27-15-20/h1-6,9,12,14-15,18H,7-8,10-11,16H2,(H,26,27).
What are the key properties of 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 118676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).