4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C34H35N7O — CID 165411221

IUPAC4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CNC(C)(C)C4CCC4)cc3C2=O)c1
InChIInChI=1S/C34H35N7O/c1-34(2,26-5-4-6-26)36-18-22-7-9-24-19-41(33(42)28(24)14-22)31-16-25(15-30(38-31)23-10-11-23)27-12-8-21(17-35)13-29(27)32-39-37-20-40(32)3/h7-9,12-16,20,23,26,36H,4-6,10-11,18-19H2,1-3H3
InChIKeyIBBGCPZPLIXJJE-UHFFFAOYSA-N
MW557.70 g/mol
LogP6.12
Rot. Bonds8

About 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411221) has the molecular formula C34H35N7O and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165411221
Molecular FormulaC34H35N7O
Molecular Weight557.70 g/mol
Exact Mass557.29
IUPAC Name4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CNC(C)(C)C4CCC4)cc3C2=O)c1
InChIInChI=1S/C34H35N7O/c1-34(2,26-5-4-6-26)36-18-22-7-9-24-19-41(33(42)28(24)14-22)31-16-25(15-30(38-31)23-10-11-23)27-12-8-21(17-35)13-29(27)32-39-37-20-40(32)3/h7-9,12-16,20,23,26,36H,4-6,10-11,18-19H2,1-3H3
InChIKeyIBBGCPZPLIXJJE-UHFFFAOYSA-N
XLogP6.12
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-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-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411221) is 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CNC(C)(C)C4CCC4)cc3C2=O)c1.
What is the InChIKey of 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is IBBGCPZPLIXJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O/c1-34(2,26-5-4-6-26)36-18-22-7-9-24-19-41(33(42)28(24)14-22)31-16-25(15-30(38-31)23-10-11-23)27-12-8-21(17-35)13-29(27)32-39-37-20-40(32)3/h7-9,12-16,20,23,26,36H,4-6,10-11,18-19H2,1-3H3.
What are the key properties of 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 557.70 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).