(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane

C50H42Cl2F6N12O3S2 — CID 158756716

About (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane

(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane (PubChem CID 158756716) has the molecular formula C50H42Cl2F6N12O3S2 and a molecular weight of 1107.99 g/mol. Its IUPAC name is (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane
• PubChem CID: 158756716
• Molecular Formula: C50H42Cl2F6N12O3S2
• Molecular Weight: 1107.99 g/mol
• Exact Mass: 1106.22
• IUPAC Name: (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane
• SMILES: FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1.S.S
• InChI: InChI=1S/C22H17ClF3N5O.C16H13ClF3N3.C12H8N4O2.2H2S/c23-16-11-17-20(29-19(16)13-4-3-5-14(10-13)22(24,25)26)31(15-7-9-30(17)12-15)21(32)28-18-6-1-2-8-27-18;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9;;/h1-6,8,10-11,15H,7,9,12H2,(H,27,28,32);1-3,6-7,11H,4-5,8H2,(H,21,22);1-8H;2*1H2/t15-;11-;;;/m00.../s1
• InChIKey: IODYKELHUDEFTL-UATRRPIVSA-N
• XLogP: 10.34
• TPSA: 158.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.99
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane?

The IUPAC name of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane (CID 158756716) is (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane.

What is the SMILES notation for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane?

The canonical SMILES for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1.S.S.

What is the InChIKey of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane?

The InChIKey is IODYKELHUDEFTL-UATRRPIVSA-N. The full InChI is InChI=1S/C22H17ClF3N5O.C16H13ClF3N3.C12H8N4O2.2H2S/c23-16-11-17-20(29-19(16)13-4-3-5-14(10-13)22(24,25)26)31(15-7-9-30(17)12-15)21(32)28-18-6-1-2-8-27-18;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9;;/h1-6,8,10-11,15H,7,9,12H2,(H,27,28,32);1-3,6-7,11H,4-5,8H2,(H,21,22);1-8H;2*1H2/t15-;11-;;;/m00.../s1.

What are the key properties of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane?

(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane has a molecular weight of 1107.99 g/mol, XLogP of 10.34, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;sulfane is sourced from PubChem (CID 158756716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).