(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C67H62F7N19O6 — CID 160566380

About (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 160566380) has the molecular formula C67H62F7N19O6 and a molecular weight of 1362.35 g/mol. Its IUPAC name is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 160566380
• Molecular Formula: C67H62F7N19O6
• Molecular Weight: 1362.35 g/mol
• Exact Mass: 1361.50
• IUPAC Name: (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(F)c2)[C@H]2CCCN3C2)ccn1.O=C(Nc1cccnn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1cncc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C24H23F3N6O4.C22H21FN6O.C21H18F3N7O/c25-24(26,27)15-3-1-2-14(8-15)18-4-5-19-22(29-18)33(16-6-7-32(19)11-16)23(36)31-20-9-28-10-21(30-20)37-13-17(35)12-34;1-14-9-15(6-7-25-14)19-4-5-20-21(27-19)29(18-3-2-8-28(20)13-18)22(30)26-17-10-16(23)11-24-12-17;22-21(23,24)17-11-13(7-9-25-17)15-5-6-16-19(27-15)31(14-3-2-10-30(16)12-14)20(32)28-18-4-1-8-26-29-18/h1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,30,31,36);4-7,9-12,18H,2-3,8,13H2,1H3,(H,26,30);1,4-9,11,14H,2-3,10,12H2,(H,28,29,32)/t16-,17-;18-;14-/m000/s1
• InChIKey: QZZARSLMDBFCDS-YYLLBFNBSA-N
• XLogP: 10.90
• TPSA: 285.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.35
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 160566380) is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(F)c2)[C@H]2CCCN3C2)ccn1.O=C(Nc1cccnn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1cncc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The InChIKey is QZZARSLMDBFCDS-YYLLBFNBSA-N. The full InChI is InChI=1S/C24H23F3N6O4.C22H21FN6O.C21H18F3N7O/c25-24(26,27)15-3-1-2-14(8-15)18-4-5-19-22(29-18)33(16-6-7-32(19)11-16)23(36)31-20-9-28-10-21(30-20)37-13-17(35)12-34;1-14-9-15(6-7-25-14)19-4-5-20-21(27-19)29(18-3-2-8-28(20)13-18)22(30)26-17-10-16(23)11-24-12-17;22-21(23,24)17-11-13(7-9-25-17)15-5-6-16-19(27-15)31(14-3-2-10-30(16)12-14)20(32)28-18-4-1-8-26-29-18/h1-5,8-10,16-17,34-35H,6-7,11-13H2,(H,30,31,36);4-7,9-12,18H,2-3,8,13H2,1H3,(H,26,30);1,4-9,11,14H,2-3,10,12H2,(H,28,29,32)/t16-,17-;18-;14-/m000/s1.

What are the key properties of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1362.35 g/mol, XLogP of 10.90, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridazin-3-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 160566380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).