4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile

C24H24N6 — CID 177374401

IUPAC4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C24H24N6/c25-13-17-1-3-18(4-2-17)16-30-11-7-20(8-12-30)29-23-21-6-10-27-24(21)28-15-22(23)19-5-9-26-14-19/h1-6,9-10,14-15,20,26H,7-8,11-12,16H2,(H2,27,28,29)
InChIKeyXJPCPBSIHSSCFD-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.51
Rot. Bonds5

About 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 177374401) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID177374401
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C24H24N6/c25-13-17-1-3-18(4-2-17)16-30-11-7-20(8-12-30)29-23-21-6-10-27-24(21)28-15-22(23)19-5-9-26-14-19/h1-6,9-10,14-15,20,26H,7-8,11-12,16H2,(H2,27,28,29)
InChIKeyXJPCPBSIHSSCFD-UHFFFAOYSA-N
XLogP4.51
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

N-[(3S)-pyrrolidin-3-yl]-5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 155466084
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 177374398
4-[[4-[(4Z)-4-butylidene-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 144531927
N-methyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753460
4-[[1-(4-cyanophenyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292043
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533
4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757112
N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781531
4-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757135
4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 15953526
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile (CID 177374401) is 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is XJPCPBSIHSSCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c25-13-17-1-3-18(4-2-17)16-30-11-7-20(8-12-30)29-23-21-6-10-27-24(21)28-15-22(23)19-5-9-26-14-19/h1-6,9-10,14-15,20,26H,7-8,11-12,16H2,(H2,27,28,29).
What are the key properties of 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 396.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 177374401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).