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

C42H48F3N5O6S — CID 25211756

IUPAC13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CC(C)(O)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H48F3N5O6S/c1-24(2)57(54,55)47-39(51)26-10-14-33-35(18-26)48-22-28(16-27-17-31(56-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(21-46-49(37)23-42(43,44)45)40(52)50-29-11-12-30(50)20-41(3,53)19-29/h10,13-18,21,24-25,29-30,53H,5-9,11-12,19-20,22-23H2,1-4H3,(H,47,51)
InChIKeyZPMMZOZZFSIELY-UHFFFAOYSA-N
MW807.94 g/mol
LogP7.66
Rot. Bonds8

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

13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25211756) has the molecular formula C42H48F3N5O6S and a molecular weight of 807.94 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25211756
Molecular FormulaC42H48F3N5O6S
Molecular Weight807.94 g/mol
Exact Mass807.33
IUPAC Name13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CC(C)(O)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H48F3N5O6S/c1-24(2)57(54,55)47-39(51)26-10-14-33-35(18-26)48-22-28(16-27-17-31(56-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(21-46-49(37)23-42(43,44)45)40(52)50-29-11-12-30(50)20-41(3,53)19-29/h10,13-18,21,24-25,29-30,53H,5-9,11-12,19-20,22-23H2,1-4H3,(H,47,51)
InChIKeyZPMMZOZZFSIELY-UHFFFAOYSA-N
XLogP7.66
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-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-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-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 25211756) is 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CC(C)(O)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is ZPMMZOZZFSIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N5O6S/c1-24(2)57(54,55)47-39(51)26-10-14-33-35(18-26)48-22-28(16-27-17-31(56-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(21-46-49(37)23-42(43,44)45)40(52)50-29-11-12-30(50)20-41(3,53)19-29/h10,13-18,21,24-25,29-30,53H,5-9,11-12,19-20,22-23H2,1-4H3,(H,47,51).
What are the key properties of 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 807.94 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[4-(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25211756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).