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

C41H47F3N6O5S — CID 59133945

About 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

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 (PubChem CID 59133945) has the molecular formula C41H47F3N6O5S and a molecular weight of 792.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59133945
• Molecular Formula: C41H47F3N6O5S
• Molecular Weight: 792.93 g/mol
• Exact Mass: 792.33
• IUPAC Name: 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
• SMILES: CCN1C[C@H]2C[C@@H]1CN2C(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1
• InChI: InChI=1S/C41H47F3N6O5S/c1-5-47-21-30-18-29(47)22-48(30)40(52)34-19-45-50(23-41(42,43)44)37(34)28-15-27-16-31(55-4)12-14-32(27)38-36(25-9-7-6-8-10-25)33-13-11-26(17-35(33)49(38)20-28)39(51)46-56(53,54)24(2)3/h11-17,19,24-25,29-30H,5-10,18,20-23H2,1-4H3,(H,46,51)/t29-,30-/m1/s1
• InChIKey: BLSJVFLOTLLOQV-LOYHVIPDSA-N
• XLogP: 7.06
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C[C@H]2C[C@@H]1CN2C(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1.

What is the InChIKey of 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?

The InChIKey is BLSJVFLOTLLOQV-LOYHVIPDSA-N. The full InChI is InChI=1S/C41H47F3N6O5S/c1-5-47-21-30-18-29(47)22-48(30)40(52)34-19-45-50(23-41(42,43)44)37(34)28-15-27-16-31(55-4)12-14-32(27)38-36(25-9-7-6-8-10-25)33-13-11-26(17-35(33)49(38)20-28)39(51)46-56(53,54)24(2)3/h11-17,19,24-25,29-30H,5-10,18,20-23H2,1-4H3,(H,46,51)/t29-,30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 792.93 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59133945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).