(9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C48H39BrF6N12O2 — CID 162029960

About (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 162029960) has the molecular formula C48H39BrF6N12O2 and a molecular weight of 1009.81 g/mol. Its IUPAC name is (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 162029960
• Molecular Formula: C48H39BrF6N12O2
• Molecular Weight: 1009.81 g/mol
• Exact Mass: 1008.24
• IUPAC Name: (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cn1nccc1-c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.O=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H22F3N7O.C22H17BrF3N5O/c1-34-21(10-12-30-34)20-6-3-7-23(31-20)33-25(37)36-18-11-13-35(15-18)22-9-8-19(32-24(22)36)16-4-2-5-17(14-16)26(27,28)29;23-18-5-2-6-19(28-18)29-21(32)31-15-9-10-30(12-15)17-8-7-16(27-20(17)31)13-3-1-4-14(11-13)22(24,25)26/h2-10,12,14,18H,11,13,15H2,1H3,(H,31,33,37);1-8,11,15H,9-10,12H2,(H,28,29,32)/t18-;15-/m00/s1
• InChIKey: YVWQEGZMDMDTNB-OSTUKCPISA-N
• XLogP: 10.75
• TPSA: 140.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.81
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 162029960) is (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cn1nccc1-c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.O=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is YVWQEGZMDMDTNB-OSTUKCPISA-N. The full InChI is InChI=1S/C26H22F3N7O.C22H17BrF3N5O/c1-34-21(10-12-30-34)20-6-3-7-23(31-20)33-25(37)36-18-11-13-35(15-18)22-9-8-19(32-24(22)36)16-4-2-5-17(14-16)26(27,28)29;23-18-5-2-6-19(28-18)29-21(32)31-15-9-10-30(12-15)17-8-7-16(27-20(17)31)13-3-1-4-14(11-13)22(24,25)26/h2-10,12,14,18H,11,13,15H2,1H3,(H,31,33,37);1-8,11,15H,9-10,12H2,(H,28,29,32)/t18-;15-/m00/s1.

What are the key properties of (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1009.81 g/mol, XLogP of 10.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 162029960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).