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

C39H45F3N6O5S — CID 46893951

IUPAC13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H45F3N6O5S/c1-24(2)54(51,52)44-37(49)26-10-12-31-33(20-26)47-22-28(18-27-19-29(53-4)11-13-30(27)36(47)34(31)25-8-6-5-7-9-25)35-32(21-43-48(35)23-39(40,41)42)38(50)46-16-14-45(3)15-17-46/h10-13,18-21,24-25H,5-9,14-17,22-23H2,1-4H3,(H,44,49)
InChIKeyYVKMKDWNKPEPMO-UHFFFAOYSA-N
MW766.89 g/mol
LogP6.53
Rot. Bonds8

About 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

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 (PubChem CID 46893951) has the molecular formula C39H45F3N6O5S and a molecular weight of 766.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID46893951
Molecular FormulaC39H45F3N6O5S
Molecular Weight766.89 g/mol
Exact Mass766.31
IUPAC Name13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H45F3N6O5S/c1-24(2)54(51,52)44-37(49)26-10-12-31-33(20-26)47-22-28(18-27-19-29(53-4)11-13-30(27)36(47)34(31)25-8-6-5-7-9-25)35-32(21-43-48(35)23-39(40,41)42)38(50)46-16-14-45(3)15-17-46/h10-13,18-21,24-25H,5-9,14-17,22-23H2,1-4H3,(H,44,49)
InChIKeyYVKMKDWNKPEPMO-UHFFFAOYSA-N
XLogP6.53
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892019
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-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 59133945
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-N-(dimethylsulfamoyl)-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133858
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211138
13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133836
6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66656340
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
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
13-cyclohexyl-6-[1-cyclopentyl-4-[ethyl-[(2R)-2-methoxypropyl]carbamoyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143891976
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is YVKMKDWNKPEPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N6O5S/c1-24(2)54(51,52)44-37(49)26-10-12-31-33(20-26)47-22-28(18-27-19-29(53-4)11-13-30(27)36(47)34(31)25-8-6-5-7-9-25)35-32(21-43-48(35)23-39(40,41)42)38(50)46-16-14-45(3)15-17-46/h10-13,18-21,24-25H,5-9,14-17,22-23H2,1-4H3,(H,44,49).
What are the key properties of 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?
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 has a molecular weight of 766.89 g/mol, XLogP of 6.53, 8 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-[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 is sourced from PubChem (CID 46893951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).