13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C41H49F3N6O5S — CID 66821809

IUPAC13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H49F3N6O5S/c1-23(2)56(53,54)46-39(51)27-13-15-32-33(19-27)50-22-29(17-28-18-30(55-7)14-16-31(28)37(50)34(32)26-11-9-8-10-12-26)36-35(38(41(42,43)44)45-48(36)6)40(52)49-20-24(3)47(5)25(4)21-49/h13-19,23-26H,8-12,20-22H2,1-7H3,(H,46,51)/t24-,25+
InChIKeyWCHOJSIYSYGXOO-PLQXJYEYSA-N
MW794.94 g/mol
LogP7.30
Rot. Bonds7

About 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 66821809) has the molecular formula C41H49F3N6O5S and a molecular weight of 794.94 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID66821809
Molecular FormulaC41H49F3N6O5S
Molecular Weight794.94 g/mol
Exact Mass794.34
IUPAC Name13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H49F3N6O5S/c1-23(2)56(53,54)46-39(51)27-13-15-32-33(19-27)50-22-29(17-28-18-30(55-7)14-16-31(28)37(50)34(32)26-11-9-8-10-12-26)36-35(38(41(42,43)44)45-48(36)6)40(52)49-20-24(3)47(5)25(4)21-49/h13-19,23-26H,8-12,20-22H2,1-7H3,(H,46,51)/t24-,25+
InChIKeyWCHOJSIYSYGXOO-PLQXJYEYSA-N
XLogP7.30
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Related Compounds

13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211326
13-cyclohexyl-6-[1,3-dimethyl-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892671
13-cyclohexyl-6-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821824
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133959
13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]imidazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893035
13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893696
5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 90868080
N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133891
18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide
CID 162259976
13-cyclohexyl-6-[4-(7-hydroxy-7-methyl-3-azabicyclo[3.3.2]decane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770732
13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893951
13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893034

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 66821809) is 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is WCHOJSIYSYGXOO-PLQXJYEYSA-N. The full InChI is InChI=1S/C41H49F3N6O5S/c1-23(2)56(53,54)46-39(51)27-13-15-32-33(19-27)50-22-29(17-28-18-30(55-7)14-16-31(28)37(50)34(32)26-11-9-8-10-12-26)36-35(38(41(42,43)44)45-48(36)6)40(52)49-20-24(3)47(5)25(4)21-49/h13-19,23-26H,8-12,20-22H2,1-7H3,(H,46,51)/t24-,25+.
What are the key properties of 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 794.94 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 66821809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).