8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C35H40F2N8O2 — CID 171417389

IUPAC8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C35H40F2N8O2/c1-38-35(47)44-12-8-23-13-25(22-6-10-43(11-7-22)34(46)30-20-41(2)21-39-30)15-32(29(23)19-44)45-9-4-5-24-14-27(26-17-40-42(3)18-26)28(33(36)37)16-31(24)45/h13-18,20-22,33H,4-12,19H2,1-3H3,(H,38,47)
InChIKeyOYSQJNKGRHNZOP-UHFFFAOYSA-N
MW642.76 g/mol
LogP5.56
Rot. Bonds5

About 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 171417389) has the molecular formula C35H40F2N8O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID171417389
Molecular FormulaC35H40F2N8O2
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Name8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C35H40F2N8O2/c1-38-35(47)44-12-8-23-13-25(22-6-10-43(11-7-22)34(46)30-20-41(2)21-39-30)15-32(29(23)19-44)45-9-4-5-24-14-27(26-17-40-42(3)18-26)28(33(36)37)16-31(24)45/h13-18,20-22,33H,4-12,19H2,1-3H3,(H,38,47)
InChIKeyOYSQJNKGRHNZOP-UHFFFAOYSA-N
XLogP5.56
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356368
1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
CID 162725201
1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356208
US10899769, Example 3
CID 139558288
4-(7-((1H-Imidazol-1-YL)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-YL)-1-oxo-3,4-dihydroisoquinolin-2(1H)-YL)-6-ethyl-N-methylquinoline-8-carboxamide
CID 166449496
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide
CID 71460800
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 145976700
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137632559
US9533987, example 65
CID 86342886
4-[5-[4-(1-Methylpyrazol-4-yl)imidazol-1-yl]isoquinolin-1-yl]-2-(2-pyridin-2-ylethylamino)benzamide
CID 89886718
1-{(R)-4-[2-(2-Cyclopropyl-pyrimidin-5-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-(3-methyl-pyrazol-1-yl)-ethanone
CID 118396045
1-[(2S)-4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 118396056

Frequently Asked Questions

What is the IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 171417389) is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)N1CCc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OYSQJNKGRHNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N8O2/c1-38-35(47)44-12-8-23-13-25(22-6-10-43(11-7-22)34(46)30-20-41(2)21-39-30)15-32(29(23)19-44)45-9-4-5-24-14-27(26-17-40-42(3)18-26)28(33(36)37)16-31(24)45/h13-18,20-22,33H,4-12,19H2,1-3H3,(H,38,47).
What are the key properties of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 171417389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).