1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone

C31H36F2N4O — CID 171417309

IUPAC1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(C3CCC(C)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H36F2N4O/c1-19-6-8-21(9-7-19)23-11-24-17-36(20(2)38)18-28(24)30(13-23)37-10-4-5-22-12-26(25-15-34-35(3)16-25)27(31(32)33)14-29(22)37/h11-16,19,21,31H,4-10,17-18H2,1-3H3
InChIKeyRLPDPVSVMJBCCV-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.26
Rot. Bonds4

About 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 171417309) has the molecular formula C31H36F2N4O and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID171417309
Molecular FormulaC31H36F2N4O
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cc(C3CCC(C)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H36F2N4O/c1-19-6-8-21(9-7-19)23-11-24-17-36(20(2)38)18-28(24)30(13-23)37-10-4-5-22-12-26(25-15-34-35(3)16-25)27(31(32)33)14-29(22)37/h11-16,19,21,31H,4-10,17-18H2,1-3H3
InChIKeyRLPDPVSVMJBCCV-UHFFFAOYSA-N
XLogP7.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone 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

1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 171417364
4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpiperidin-2-one
CID 171417262
5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpiperidin-2-one
CID 171417342
tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate
CID 170973239
N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide
CID 174221739
6-(8-azabicyclo[3.2.1]octan-3-yl)-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417224
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170973220
5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one
CID 171417327
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one
CID 170973217
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983513
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417307
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984318

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 171417309) is 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cc(C3CCC(C)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is RLPDPVSVMJBCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O/c1-19-6-8-21(9-7-19)23-11-24-17-36(20(2)38)18-28(24)30(13-23)37-10-4-5-22-12-26(25-15-34-35(3)16-25)27(31(32)33)14-29(22)37/h11-16,19,21,31H,4-10,17-18H2,1-3H3.
What are the key properties of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 518.65 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 171417309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).