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

C38H42F3N5O6S — CID 25210945

IUPAC13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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)N3CCOCC3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C38H42F3N5O6S/c1-23(2)53(49,50)43-36(47)25-9-11-30-32(19-25)45-21-27(34-31(20-42-46(34)22-38(39,40)41)37(48)44-13-15-52-16-14-44)17-26-18-28(51-3)10-12-29(26)35(45)33(30)24-7-5-4-6-8-24/h9-12,17-20,23-24H,4-8,13-16,21-22H2,1-3H3,(H,43,47)
InChIKeyUYEYWWGHQWTQGG-UHFFFAOYSA-N
MW753.84 g/mol
LogP6.62
Rot. Bonds8

About 13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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-(morpholine-4-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25210945) has the molecular formula C38H42F3N5O6S and a molecular weight of 753.84 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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-(morpholine-4-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25210945
Molecular FormulaC38H42F3N5O6S
Molecular Weight753.84 g/mol
Exact Mass753.28
IUPAC Name13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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)N3CCOCC3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C38H42F3N5O6S/c1-23(2)53(49,50)43-36(47)25-9-11-30-32(19-25)45-21-27(34-31(20-42-46(34)22-38(39,40)41)37(48)44-13-15-52-16-14-44)17-26-18-28(51-3)10-12-29(26)35(45)33(30)24-7-5-4-6-8-24/h9-12,17-20,23-24H,4-8,13-16,21-22H2,1-3H3,(H,43,47)
InChIKeyUYEYWWGHQWTQGG-UHFFFAOYSA-N
XLogP6.62
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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-(morpholine-4-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25210945) is 13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-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)N3CCOCC3)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-(morpholine-4-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 UYEYWWGHQWTQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O6S/c1-23(2)53(49,50)43-36(47)25-9-11-30-32(19-25)45-21-27(34-31(20-42-46(34)22-38(39,40)41)37(48)44-13-15-52-16-14-44)17-26-18-28(51-3)10-12-29(26)35(45)33(30)24-7-5-4-6-8-24/h9-12,17-20,23-24H,4-8,13-16,21-22H2,1-3H3,(H,43,47).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-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-(morpholine-4-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 753.84 g/mol, XLogP of 6.62, 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-(morpholine-4-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 25210945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).