2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile

C32H36N8O — CID 153065846

IUPAC2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)cc1NC1CCN(c2ccccc2C#N)CC1C
InChIInChI=1S/C32H36N8O/c1-21-14-22(2)28(36-27-8-9-40(20-23(27)3)29-7-5-4-6-24(29)16-33)15-26(21)32(41)39-12-10-38(11-13-39)30-19-34-17-25-18-35-37-31(25)30/h4-7,14-15,17-19,23,27,36H,8-13,20H2,1-3H3,(H,35,37)
InChIKeyVKJBXEYGOYGHTD-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile

2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile (PubChem CID 153065846) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile
PubChem CID153065846
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)cc1NC1CCN(c2ccccc2C#N)CC1C
InChIInChI=1S/C32H36N8O/c1-21-14-22(2)28(36-27-8-9-40(20-23(27)3)29-7-5-4-6-24(29)16-33)15-26(21)32(41)39-12-10-38(11-13-39)30-19-34-17-25-18-35-37-31(25)30/h4-7,14-15,17-19,23,27,36H,8-13,20H2,1-3H3,(H,35,37)
InChIKeyVKJBXEYGOYGHTD-UHFFFAOYSA-N
XLogP4.74
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
CID 148977879
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
CID 134489720
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
CID 154975692
CID 154975692

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile (CID 153065846) is 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)cc1NC1CCN(c2ccccc2C#N)CC1C.
What is the InChIKey of 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile?
The InChIKey is VKJBXEYGOYGHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c1-21-14-22(2)28(36-27-8-9-40(20-23(27)3)29-7-5-4-6-24(29)16-33)15-26(21)32(41)39-12-10-38(11-13-39)30-19-34-17-25-18-35-37-31(25)30/h4-7,14-15,17-19,23,27,36H,8-13,20H2,1-3H3,(H,35,37).
What are the key properties of 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile?
2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile has a molecular weight of 548.70 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dimethyl-5-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carbonyl]anilino]-3-methylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 153065846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).