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

C41H47F3N6O5S — CID 25210946

IUPAC13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N3C4CCC3CN(C)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H47F3N6O5S/c1-24(2)56(53,54)46-39(51)26-10-14-33-35(18-26)48-20-28(16-27-17-31(55-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(19-45-49(37)23-41(42,43)44)40(52)50-29-11-12-30(50)22-47(3)21-29/h10,13-19,24-25,29-30H,5-9,11-12,20-23H2,1-4H3,(H,46,51)
InChIKeyNZTNWHDNSSDYBG-UHFFFAOYSA-N
MW792.93 g/mol
LogP7.06
Rot. Bonds8

About 13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25210946) has the molecular formula C41H47F3N6O5S and a molecular weight of 792.93 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25210946
Molecular FormulaC41H47F3N6O5S
Molecular Weight792.93 g/mol
Exact Mass792.33
IUPAC Name13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N3C4CCC3CN(C)C4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H47F3N6O5S/c1-24(2)56(53,54)46-39(51)26-10-14-33-35(18-26)48-20-28(16-27-17-31(55-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(19-45-49(37)23-41(42,43)44)40(52)50-29-11-12-30(50)22-47(3)21-29/h10,13-19,24-25,29-30H,5-9,11-12,20-23H2,1-4H3,(H,46,51)
InChIKeyNZTNWHDNSSDYBG-UHFFFAOYSA-N
XLogP7.06
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
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-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25210946) is 13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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)N3C4CCC3CN(C)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-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 NZTNWHDNSSDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N6O5S/c1-24(2)56(53,54)46-39(51)26-10-14-33-35(18-26)48-20-28(16-27-17-31(55-4)13-15-32(27)38(48)36(33)25-8-6-5-7-9-25)37-34(19-45-49(37)23-41(42,43)44)40(52)50-29-11-12-30(50)22-47(3)21-29/h10,13-19,24-25,29-30H,5-9,11-12,20-23H2,1-4H3,(H,46,51).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 792.93 g/mol, XLogP of 7.06, 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-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25210946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).