2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H37F3N6O — CID 177324039

IUPAC2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1c[nH]c2cc(C3(c4nncn4C)CCCC3)cc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c12
InChIInChI=1S/C33H37F3N6O/c1-20-7-6-10-41(16-20)17-22-11-24-25(26(12-22)33(34,35)36)18-42(30(24)43)28-14-23(13-27-29(28)21(2)15-37-27)32(8-4-5-9-32)31-39-38-19-40(31)3/h11-15,19-20,37H,4-10,16-18H2,1-3H3/t20-/m0/s1
InChIKeyMZGUKCISQFMVTL-FQEVSTJZSA-N
MW590.69 g/mol
LogP6.88
Rot. Bonds5

About 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 177324039) has the molecular formula C33H37F3N6O and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID177324039
Molecular FormulaC33H37F3N6O
Molecular Weight590.69 g/mol
Exact Mass590.30
IUPAC Name2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1c[nH]c2cc(C3(c4nncn4C)CCCC3)cc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c12
InChIInChI=1S/C33H37F3N6O/c1-20-7-6-10-41(16-20)17-22-11-24-25(26(12-22)33(34,35)36)18-42(30(24)43)28-14-23(13-27-29(28)21(2)15-37-27)32(8-4-5-9-32)31-39-38-19-40(31)3/h11-15,19-20,37H,4-10,16-18H2,1-3H3/t20-/m0/s1
InChIKeyMZGUKCISQFMVTL-FQEVSTJZSA-N
XLogP6.88
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 177324124
N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride
CID 169179544
6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435235
3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102136
(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
CID 178119699
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 176546000
(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile
CID 178118753
3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
2-[6-(2-azidoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 169179217
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
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167404342
6-[(3-methoxypiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349974

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 177324039) is 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1c[nH]c2cc(C3(c4nncn4C)CCCC3)cc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c12.
What is the InChIKey of 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MZGUKCISQFMVTL-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H37F3N6O/c1-20-7-6-10-41(16-20)17-22-11-24-25(26(12-22)33(34,35)36)18-42(30(24)43)28-14-23(13-27-29(28)21(2)15-37-27)32(8-4-5-9-32)31-39-38-19-40(31)3/h11-15,19-20,37H,4-10,16-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 590.69 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 177324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).