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

C41H49F3N6O5S — CID 25211045

IUPAC13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H49F3N6O5S/c1-24(2)56(53,54)46-39(51)28-12-14-33-35(18-28)49-22-30(16-29-17-31(55-6)13-15-32(29)38(49)36(33)27-10-8-7-9-11-27)37-34(19-45-50(37)23-41(42,43)44)40(52)48-20-25(3)47(5)26(4)21-48/h12-19,24-27H,7-11,20-23H2,1-6H3,(H,46,51)/t25-,26+
InChIKeyVVZNQGMHMSVNDE-WMPKNSHKSA-N
MW794.94 g/mol
LogP7.31
Rot. Bonds8

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

13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25211045) has the molecular formula C41H49F3N6O5S and a molecular weight of 794.94 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25211045
Molecular FormulaC41H49F3N6O5S
Molecular Weight794.94 g/mol
Exact Mass794.34
IUPAC Name13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H49F3N6O5S/c1-24(2)56(53,54)46-39(51)28-12-14-33-35(18-28)49-22-30(16-29-17-31(55-6)13-15-32(29)38(49)36(33)27-10-8-7-9-11-27)37-34(19-45-50(37)23-41(42,43)44)40(52)48-20-25(3)47(5)26(4)21-48/h12-19,24-27H,7-11,20-23H2,1-6H3,(H,46,51)/t25-,26+
InChIKeyVVZNQGMHMSVNDE-WMPKNSHKSA-N
XLogP7.31
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 57.31
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-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25211045) is 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)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-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is VVZNQGMHMSVNDE-WMPKNSHKSA-N. The full InChI is InChI=1S/C41H49F3N6O5S/c1-24(2)56(53,54)46-39(51)28-12-14-33-35(18-28)49-22-30(16-29-17-31(55-6)13-15-32(29)38(49)36(33)27-10-8-7-9-11-27)37-34(19-45-50(37)23-41(42,43)44)40(52)48-20-25(3)47(5)26(4)21-48/h12-19,24-27H,7-11,20-23H2,1-6H3,(H,46,51)/t25-,26+.
What are the key properties of 13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 794.94 g/mol, XLogP of 7.31, 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-N-propan-2-ylsulfonyl-6-[1-(2,2,2-trifluoroethyl)-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25211045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).