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

C40H36F6N8O3 — CID 158277720

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

(9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 158277720) has the molecular formula C40H36F6N8O3 and a molecular weight of 790.77 g/mol. Its IUPAC name is (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 158277720
• Molecular Formula: C40H36F6N8O3
• Molecular Weight: 790.77 g/mol
• Exact Mass: 790.28
• IUPAC Name: (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2.COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
• InChI: InChI=1S/C23H20F3N5O2.C17H16F3N3O/c1-33-18-12-17(14-5-4-6-15(11-14)23(24,25)26)28-21-20(18)30-10-8-16(13-30)31(21)22(32)29-19-7-2-3-9-27-19;1-24-14-8-13(10-3-2-4-11(7-10)17(18,19)20)22-16-15(14)23-6-5-12(9-23)21-16/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,27,29,32);2-4,7-8,12H,5-6,9H2,1H3,(H,21,22)/t16-;12-/m00/s1
• InChIKey: GJUXFIWZADGRBN-UPABHRTGSA-N
• XLogP: 8.58
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 158277720) is (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

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

The canonical SMILES for (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2.COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.

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

The InChIKey is GJUXFIWZADGRBN-UPABHRTGSA-N. The full InChI is InChI=1S/C23H20F3N5O2.C17H16F3N3O/c1-33-18-12-17(14-5-4-6-15(11-14)23(24,25)26)28-21-20(18)30-10-8-16(13-30)31(21)22(32)29-19-7-2-3-9-27-19;1-24-14-8-13(10-3-2-4-11(7-10)17(18,19)20)22-16-15(14)23-6-5-12(9-23)21-16/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,27,29,32);2-4,7-8,12H,5-6,9H2,1H3,(H,21,22)/t16-;12-/m00/s1.

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

(9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 790.77 g/mol, XLogP of 8.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-3-methoxy-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 158277720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).