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

C31H36F2N6O — CID 171417224

IUPAC6-(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
SMILESCNC(=O)N1Cc2cc(C3CC4CCC(C3)N4)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H36F2N6O/c1-34-31(40)38-16-21-8-19(20-9-23-5-6-24(10-20)36-23)12-29(27(21)17-38)39-7-3-4-18-11-25(22-14-35-37(2)15-22)26(30(32)33)13-28(18)39/h8,11-15,20,23-24,30,36H,3-7,9-10,16-17H2,1-2H3,(H,34,40)
InChIKeyCVINGLLWFSIEAP-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.76
Rot. Bonds4

About 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

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 (PubChem CID 171417224) has the molecular formula C31H36F2N6O and a molecular weight of 546.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171417224
Molecular FormulaC31H36F2N6O
Molecular Weight546.67 g/mol
Exact Mass546.29
IUPAC Name6-(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
SMILESCNC(=O)N1Cc2cc(C3CC4CCC(C3)N4)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C31H36F2N6O/c1-34-31(40)38-16-21-8-19(20-9-23-5-6-24(10-20)36-23)12-29(27(21)17-38)39-7-3-4-18-11-25(22-14-35-37(2)15-22)26(30(32)33)13-28(18)39/h8,11-15,20,23-24,30,36H,3-7,9-10,16-17H2,1-2H3,(H,34,40)
InChIKeyCVINGLLWFSIEAP-UHFFFAOYSA-N
XLogP5.76
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
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
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
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
1-(1-cyclopropylethyl)-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 139385826
methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate
CID 170973219
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1Cc2cc(C3CC4CCC(C3)N4)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 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?
The InChIKey is CVINGLLWFSIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O/c1-34-31(40)38-16-21-8-19(20-9-23-5-6-24(10-20)36-23)12-29(27(21)17-38)39-7-3-4-18-11-25(22-14-35-37(2)15-22)26(30(32)33)13-28(18)39/h8,11-15,20,23-24,30,36H,3-7,9-10,16-17H2,1-2H3,(H,34,40).
What are the key properties of 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?
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 has a molecular weight of 546.67 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171417224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).