4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C38H36F3N9O — CID 171515524

IUPAC4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(-c4cnn(CC5CC5)c4)n2)C3=O)C1
InChIInChI=1S/C38H36F3N9O/c1-23-4-3-9-48(17-23)18-26-11-31-32(33(12-26)38(39,40)41)21-50(37(31)51)35-14-27(13-34(45-35)28-16-44-49(20-28)19-24-5-6-24)29-8-7-25(15-42)10-30(29)36-46-43-22-47(36)2/h7-8,10-14,16,20,22-24H,3-6,9,17-19,21H2,1-2H3/t23-/m0/s1
InChIKeyPWXMBEWONQHPGP-QHCPKHFHSA-N
MW691.76 g/mol
LogP7.10
Rot. Bonds8

About 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515524) has the molecular formula C38H36F3N9O and a molecular weight of 691.76 g/mol. Its IUPAC name is 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515524
Molecular FormulaC38H36F3N9O
Molecular Weight691.76 g/mol
Exact Mass691.30
IUPAC Name4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(-c4cnn(CC5CC5)c4)n2)C3=O)C1
InChIInChI=1S/C38H36F3N9O/c1-23-4-3-9-48(17-23)18-26-11-31-32(33(12-26)38(39,40)41)21-50(37(31)51)35-14-27(13-34(45-35)28-16-44-49(20-28)19-24-5-6-24)29-8-7-25(15-42)10-30(29)36-46-43-22-47(36)2/h7-8,10-14,16,20,22-24H,3-6,9,17-19,21H2,1-2H3/t23-/m0/s1
InChIKeyPWXMBEWONQHPGP-QHCPKHFHSA-N
XLogP7.10
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515524) is 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(-c4cnn(CC5CC5)c4)n2)C3=O)C1.
What is the InChIKey of 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is PWXMBEWONQHPGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H36F3N9O/c1-23-4-3-9-48(17-23)18-26-11-31-32(33(12-26)38(39,40)41)21-50(37(31)51)35-14-27(13-34(45-35)28-16-44-49(20-28)19-24-5-6-24)29-8-7-25(15-42)10-30(29)36-46-43-22-47(36)2/h7-8,10-14,16,20,22-24H,3-6,9,17-19,21H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 691.76 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).