(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

C52H56BClF6N14O4S2 — CID 159237968

About (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 159237968) has the molecular formula C52H56BClF6N14O4S2 and a molecular weight of 1165.50 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 159237968
• Molecular Formula: C52H56BClF6N14O4S2
• Molecular Weight: 1165.50 g/mol
• Exact Mass: 1164.37
• IUPAC Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: CC1(C)OB(c2cnc(C3CC3)c(C(F)(F)F)c2)OC1(C)C.O=C(Nc1cnccn1)N1c2nc(-c3cnc(C4CC4)c(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.S.S
• InChI: InChI=1S/C23H20F3N7O.C15H19BF3NO2.C14H13ClN6O.2H2S/c24-23(25,26)16-9-14(10-29-20(16)13-1-2-13)17-3-4-18-21(30-17)33(15-5-8-32(18)12-15)22(34)31-19-11-27-6-7-28-19;1-13(2)14(3,4)22-16(21-13)10-7-11(15(17,18)19)12(20-8-10)9-5-6-9;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;;/h3-4,6-7,9-11,13,15H,1-2,5,8,12H2,(H,28,31,34);7-9H,5-6H2,1-4H3;1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2*1H2/t15-;;9-;;/m0.0../s1
• InChIKey: KTSKDQWFWXPJGI-BXDVMEHWSA-N
• XLogP: 10.12
• TPSA: 192.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.50
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (CID 159237968) is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-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)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The canonical SMILES for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is CC1(C)OB(c2cnc(C3CC3)c(C(F)(F)F)c2)OC1(C)C.O=C(Nc1cnccn1)N1c2nc(-c3cnc(C4CC4)c(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.S.S.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

The InChIKey is KTSKDQWFWXPJGI-BXDVMEHWSA-N. The full InChI is InChI=1S/C23H20F3N7O.C15H19BF3NO2.C14H13ClN6O.2H2S/c24-23(25,26)16-9-14(10-29-20(16)13-1-2-13)17-3-4-18-21(30-17)33(15-5-8-32(18)12-15)22(34)31-19-11-27-6-7-28-19;1-13(2)14(3,4)22-16(21-13)10-7-11(15(17,18)19)12(20-8-10)9-5-6-9;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;;/h3-4,6-7,9-11,13,15H,1-2,5,8,12H2,(H,28,31,34);7-9H,5-6H2,1-4H3;1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2*1H2/t15-;;9-;;/m0.0../s1.

What are the key properties of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 1165.50 g/mol, XLogP of 10.12, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;(9S)-5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 159237968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).