4-[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]-1,3-dihydroisoindole-2-carboxamide

C34H38F2N8O2 — CID 171417269

IUPAC4-[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]-1,3-dihydroisoindole-2-carboxamide
SMILESCNC(=O)N1Cc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C34H38F2N8O2/c1-37-34(46)43-17-24-11-23(21-6-9-42(10-7-21)33(45)29-19-40(2)20-38-29)13-31(28(24)18-43)44-8-4-5-22-12-26(25-15-39-41(3)16-25)27(32(35)36)14-30(22)44/h11-16,19-21,32H,4-10,17-18H2,1-3H3,(H,37,46)
InChIKeyFEQMHQBFTGZOKP-UHFFFAOYSA-N
MW628.73 g/mol
LogP5.52
Rot. Bonds5

About 4-[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]-1,3-dihydroisoindole-2-carboxamide

4-[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]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 171417269) has the molecular formula C34H38F2N8O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 4-[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]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name4-[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]-1,3-dihydroisoindole-2-carboxamide
PubChem CID171417269
Molecular FormulaC34H38F2N8O2
Molecular Weight628.73 g/mol
Exact Mass628.31
IUPAC Name4-[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]-1,3-dihydroisoindole-2-carboxamide
SMILESCNC(=O)N1Cc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C34H38F2N8O2/c1-37-34(46)43-17-24-11-23(21-6-9-42(10-7-21)33(45)29-19-40(2)20-38-29)13-31(28(24)18-43)44-8-4-5-22-12-26(25-15-39-41(3)16-25)27(32(35)36)14-30(22)44/h11-16,19-21,32H,4-10,17-18H2,1-3H3,(H,37,46)
InChIKeyFEQMHQBFTGZOKP-UHFFFAOYSA-N
XLogP5.52
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 22293651
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181499
1-[4-[4-[[8-Methyl-9-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708806
US10899769, Example 3
CID 139558288
4-amino-N-(1-((2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)imidazo[2,1-f][1,2,4]triazine-7-carboxamide
CID 163272107
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
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
N-{3-[5-(1-{1-[(1-Methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387172
N-{3-[7-(1-{1-[(1-Methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387664
US10696655, Example 61
CID 132181498
US10696655, Example 66
CID 132181500

Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 4-[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]-1,3-dihydroisoindole-2-carboxamide (CID 171417269) is 4-[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]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 4-[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]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 4-[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]-1,3-dihydroisoindole-2-carboxamide is CNC(=O)N1Cc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 4-[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]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is FEQMHQBFTGZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N8O2/c1-37-34(46)43-17-24-11-23(21-6-9-42(10-7-21)33(45)29-19-40(2)20-38-29)13-31(28(24)18-43)44-8-4-5-22-12-26(25-15-39-41(3)16-25)27(32(35)36)14-30(22)44/h11-16,19-21,32H,4-10,17-18H2,1-3H3,(H,37,46).
What are the key properties of 4-[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]-1,3-dihydroisoindole-2-carboxamide?
4-[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]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 628.73 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 171417269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).