18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide

C42H49F3N6O5S — CID 162259976

About 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide

18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide (PubChem CID 162259976) has the molecular formula C42H49F3N6O5S and a molecular weight of 806.95 g/mol. Its IUPAC name is 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide.

Molecular Properties

• Compound Name: 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide
• PubChem CID: 162259976
• Molecular Formula: C42H49F3N6O5S
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.34
• IUPAC Name: 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)N4C)c(C(F)(F)F)nn1C)CN1CC2=C(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C42H49F3N6O5S/c1-24(2)57(54,55)47-40(52)26-11-15-33-35(19-26)50-20-28(17-27-18-31(56-5)14-16-32(27)34(23-50)36(33)25-9-7-6-8-10-25)38-37(39(42(43,44)45)46-49(38)4)41(53)51-21-29-12-13-30(22-51)48(29)3/h11,14-19,24-25,29-30H,6-10,12-13,20-23H2,1-5H3,(H,47,52)
• InChIKey: ZZCNGALZOXJXGX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide?

The IUPAC name of 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide (CID 162259976) is 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide.

What is the SMILES notation for 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide?

The canonical SMILES for 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)N4C)c(C(F)(F)F)nn1C)CN1CC2=C(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide?

The InChIKey is ZZCNGALZOXJXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N6O5S/c1-24(2)57(54,55)47-40(52)26-11-15-33-35(19-26)50-20-28(17-27-18-31(56-5)14-16-32(27)34(23-50)36(33)25-9-7-6-8-10-25)38-37(39(42(43,44)45)46-49(38)4)41(53)51-21-29-12-13-30(22-51)48(29)3/h11,14-19,24-25,29-30H,6-10,12-13,20-23H2,1-5H3,(H,47,52).

What are the key properties of 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide?

18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide has a molecular weight of 806.95 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclohexyl-5-methoxy-9-[1-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-11-azatetracyclo[9.7.1.02,7.012,17]nonadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxamide is sourced from PubChem (CID 162259976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).