(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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C46H48BClF2N14O4 — CID 158448396

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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

(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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158448396) has the molecular formula C46H48BClF2N14O4 and a molecular weight of 945.25 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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158448396
• Molecular Formula: C46H48BClF2N14O4
• Molecular Weight: 945.25 g/mol
• Exact Mass: 944.37
• 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;(9S)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c(F)cn1.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H18FN7O.C14H13ClN6O.C12H17BFNO2/c1-12-8-14(15(21)9-24-12)16-2-3-17-19(25-16)28(13-4-7-27(17)11-13)20(29)26-18-10-22-5-6-23-18;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;1-8-6-9(10(14)7-15-8)13-16-11(2,3)12(4,5)17-13/h2-3,5-6,8-10,13H,4,7,11H2,1H3,(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6-7H,1-5H3/t13-;9-;/m00./s1
• InChIKey: HDRFSKYQIBBOAR-BUFFXOTCSA-N
• XLogP: 7.00
• TPSA: 192.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.25
LogP ≤ 5	7.00
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;(9S)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158448396) 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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c(F)cn1.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1.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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HDRFSKYQIBBOAR-BUFFXOTCSA-N. The full InChI is InChI=1S/C20H18FN7O.C14H13ClN6O.C12H17BFNO2/c1-12-8-14(15(21)9-24-12)16-2-3-17-19(25-16)28(13-4-7-27(17)11-13)20(29)26-18-10-22-5-6-23-18;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;1-8-6-9(10(14)7-15-8)13-16-11(2,3)12(4,5)17-13/h2-3,5-6,8-10,13H,4,7,11H2,1H3,(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);6-7H,1-5H3/t13-;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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

(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)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 945.25 g/mol, XLogP of 7.00, 4 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;(9S)-5-(5-fluoro-2-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158448396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).