1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide

C49H46F2N10O2 — CID 138655263

IUPAC1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide
SMILESCCc1cc2c(cc1N1CC(Cn3cc(C(=O)NC)c4cc(-c5cccc6cc(-c7cnn(C)c7)ncc56)ccc43)Cc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
InChIInChI=1S/C49H46F2N10O2/c1-7-29-17-45-46(59(6)49(63)58(45)5)19-44(29)61-24-28(13-32-15-36(33-20-54-56(3)25-33)38(47(50)51)18-43(32)61)23-60-27-40(48(62)52-2)37-14-31(11-12-42(37)60)35-10-8-9-30-16-41(53-22-39(30)35)34-21-55-57(4)26-34/h8-12,14-22,25-28,47H,7,13,23-24H2,1-6H3,(H,52,62)
InChIKeyQIPWIOTXUOHMRX-UHFFFAOYSA-N
MW844.97 g/mol
LogP8.72
Rot. Bonds9

About 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide

1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide (PubChem CID 138655263) has the molecular formula C49H46F2N10O2 and a molecular weight of 844.97 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide
PubChem CID138655263
Molecular FormulaC49H46F2N10O2
Molecular Weight844.97 g/mol
Exact Mass844.38
IUPAC Name1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide
SMILESCCc1cc2c(cc1N1CC(Cn3cc(C(=O)NC)c4cc(-c5cccc6cc(-c7cnn(C)c7)ncc56)ccc43)Cc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
InChIInChI=1S/C49H46F2N10O2/c1-7-29-17-45-46(59(6)49(63)58(45)5)19-44(29)61-24-28(13-32-15-36(33-20-54-56(3)25-33)38(47(50)51)18-43(32)61)23-60-27-40(48(62)52-2)37-14-31(11-12-42(37)60)35-10-8-9-30-16-41(53-22-39(30)35)34-21-55-57(4)26-34/h8-12,14-22,25-28,47H,7,13,23-24H2,1-6H3,(H,52,62)
InChIKeyQIPWIOTXUOHMRX-UHFFFAOYSA-N
XLogP8.72
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide?
The IUPAC name of 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide (CID 138655263) is 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide?
The canonical SMILES for 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide is CCc1cc2c(cc1N1CC(Cn3cc(C(=O)NC)c4cc(-c5cccc6cc(-c7cnn(C)c7)ncc56)ccc43)Cc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C.
What is the InChIKey of 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide?
The InChIKey is QIPWIOTXUOHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N10O2/c1-7-29-17-45-46(59(6)49(63)58(45)5)19-44(29)61-24-28(13-32-15-36(33-20-54-56(3)25-33)38(47(50)51)18-43(32)61)23-60-27-40(48(62)52-2)37-14-31(11-12-42(37)60)35-10-8-9-30-16-41(53-22-39(30)35)34-21-55-57(4)26-34/h8-12,14-22,25-28,47H,7,13,23-24H2,1-6H3,(H,52,62).
What are the key properties of 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide?
1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide has a molecular weight of 844.97 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide is sourced from PubChem (CID 138655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).