(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

C42H49BrF6N10O8S2 — CID 157346096

About (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 157346096) has the molecular formula C42H49BrF6N10O8S2 and a molecular weight of 1079.94 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 157346096
• Molecular Formula: C42H49BrF6N10O8S2
• Molecular Weight: 1079.94 g/mol
• Exact Mass: 1078.23
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1.OCCO.S.S
• InChI: InChI=1S/C21H22F3N5O4.C19H17BrF3N5O2.C2H6O2.2H2S/c22-21(23,24)6-3-17(31)15-1-2-16-19(26-15)29(13-5-8-28(16)12-13)20(32)27-18-11-14(4-7-25-18)33-10-9-30;20-11-4-7-24-16(9-11)26-18(30)28-12-5-8-27(10-12)14-2-1-13(25-17(14)28)15(29)3-6-19(21,22)23;3-1-2-4;;/h1-2,4,7,11,13,30H,3,5-6,8-10,12H2,(H,25,27,32);1-2,4,7,9,12H,3,5-6,8,10H2,(H,24,26,30);3-4H,1-2H2;2*1H2/t13-;12-;;;/m00.../s1
• InChIKey: BGZIIGZLWVSRFO-PDBSGWCKSA-N
• XLogP: 6.60
• TPSA: 226.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.94
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (CID 157346096) is (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

What is the SMILES notation for (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1.OCCO.S.S.

What is the InChIKey of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The InChIKey is BGZIIGZLWVSRFO-PDBSGWCKSA-N. The full InChI is InChI=1S/C21H22F3N5O4.C19H17BrF3N5O2.C2H6O2.2H2S/c22-21(23,24)6-3-17(31)15-1-2-16-19(26-15)29(13-5-8-28(16)12-13)20(32)27-18-11-14(4-7-25-18)33-10-9-30;20-11-4-7-24-16(9-11)26-18(30)28-12-5-8-27(10-12)14-2-1-13(25-17(14)28)15(29)3-6-19(21,22)23;3-1-2-4;;/h1-2,4,7,11,13,30H,3,5-6,8-10,12H2,(H,25,27,32);1-2,4,7,9,12H,3,5-6,8,10H2,(H,24,26,30);3-4H,1-2H2;2*1H2/t13-;12-;;;/m00.../s1.

What are the key properties of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 1079.94 g/mol, XLogP of 6.60, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane-1,2-diol;(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 157346096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).