13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C41H47F3N6O5S — CID 25212056

IUPAC13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H47F3N6O5S/c1-23(2)56(53,54)46-39(51)25-11-15-32-33(19-25)49-20-27(17-26-18-30(55-5)14-16-31(26)37(49)34(32)24-9-7-6-8-10-24)36-35(38(41(42,43)44)45-48(36)4)40(52)50-28-12-13-29(50)22-47(3)21-28/h11,14-19,23-24,28-29H,6-10,12-13,20-22H2,1-5H3,(H,46,51)
InChIKeyIDCLYGOEHIFTIK-UHFFFAOYSA-N
MW792.93 g/mol
LogP7.06
Rot. Bonds7

About 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25212056) has the molecular formula C41H47F3N6O5S and a molecular weight of 792.93 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25212056
Molecular FormulaC41H47F3N6O5S
Molecular Weight792.93 g/mol
Exact Mass792.33
IUPAC Name13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H47F3N6O5S/c1-23(2)56(53,54)46-39(51)25-11-15-32-33(19-25)49-20-27(17-26-18-30(55-5)14-16-31(26)37(49)34(32)24-9-7-6-8-10-24)36-35(38(41(42,43)44)45-48(36)4)40(52)50-28-12-13-29(50)22-47(3)21-28/h11,14-19,23-24,28-29H,6-10,12-13,20-22H2,1-5H3,(H,46,51)
InChIKeyIDCLYGOEHIFTIK-UHFFFAOYSA-N
XLogP7.06
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25212056) is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is IDCLYGOEHIFTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N6O5S/c1-23(2)56(53,54)46-39(51)25-11-15-32-33(19-25)49-20-27(17-26-18-30(55-5)14-16-31(26)37(49)34(32)24-9-7-6-8-10-24)36-35(38(41(42,43)44)45-48(36)4)40(52)50-28-12-13-29(50)22-47(3)21-28/h11,14-19,23-24,28-29H,6-10,12-13,20-22H2,1-5H3,(H,46,51).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 792.93 g/mol, XLogP of 7.06, 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-4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25212056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).