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

C44H42BClF6N16O4 — CID 158052952

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

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 158052952) has the molecular formula C44H42BClF6N16O4 and a molecular weight of 1019.18 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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• PubChem CID: 158052952
• Molecular Formula: C44H42BClF6N16O4
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.33
• 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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• SMILES: CC1(C)OB(c2ccnc(C(F)(F)F)n2)OC1(C)C.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C19H15F3N8O.C14H13ClN6O.C11H14BF3N2O2/c20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15;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;1-9(2)10(3,4)19-12(18-9)7-5-6-16-8(17-7)11(13,14)15/h1-3,5-7,9,11H,4,8,10H2,(H,24,28,31);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);5-6H,1-4H3/t11-;9-;/m00./s1
• InChIKey: FJRYHQGJGGIFJX-RMWVJONXSA-N
• XLogP: 6.93
• TPSA: 218.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 158052952) 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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC1(C)OB(c2ccnc(C(F)(F)F)n2)OC1(C)C.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

The InChIKey is FJRYHQGJGGIFJX-RMWVJONXSA-N. The full InChI is InChI=1S/C19H15F3N8O.C14H13ClN6O.C11H14BF3N2O2/c20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15;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;1-9(2)10(3,4)19-12(18-9)7-5-6-16-8(17-7)11(13,14)15/h1-3,5-7,9,11H,4,8,10H2,(H,24,28,31);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);5-6H,1-4H3/t11-;9-;/m00./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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 1019.18 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 16 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;(9S)-N-pyrazin-2-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).