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

C44H52F3N5O6S — CID 143770732

About 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

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 (PubChem CID 143770732) has the molecular formula C44H52F3N5O6S and a molecular weight of 835.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143770732
• Molecular Formula: C44H52F3N5O6S
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.36
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)CC(C)(O)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C44H52F3N5O6S/c1-26(2)59(56,57)49-41(53)30-12-14-35-37(18-30)51-24-32(16-31-17-33(58-4)13-15-34(31)40(51)38(35)29-8-6-5-7-9-29)39-36(21-48-52(39)25-44(45,46)47)42(54)50-22-27-10-11-28(23-50)20-43(3,55)19-27/h12-18,21,26-29,55H,5-11,19-20,22-25H2,1-4H3,(H,49,53)
• InChIKey: BUADOVVMLPJBSG-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)CC(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-(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?

The InChIKey is BUADOVVMLPJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F3N5O6S/c1-26(2)59(56,57)49-41(53)30-12-14-35-37(18-30)51-24-32(16-31-17-33(58-4)13-15-34(31)40(51)38(35)29-8-6-5-7-9-29)39-36(21-48-52(39)25-44(45,46)47)42(54)50-22-27-10-11-28(23-50)20-43(3,55)19-27/h12-18,21,26-29,55H,5-11,19-20,22-25H2,1-4H3,(H,49,53).

What are the key properties of 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?

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 has a molecular weight of 835.99 g/mol, XLogP of 8.16, 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-(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 is sourced from PubChem (CID 143770732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).