(9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C81H72F8N28O5 — CID 158960395

About (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158960395) has the molecular formula C81H72F8N28O5 and a molecular weight of 1669.64 g/mol. Its IUPAC name is (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158960395
• Molecular Formula: C81H72F8N28O5
• Molecular Weight: 1669.64 g/mol
• Exact Mass: 1668.61
• IUPAC Name: (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CCn1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cc(C(F)(F)F)n1.O=C(Nc1cccnc1)N1c2nc(-c3ccc(C(F)(F)F)nc3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3ccc(OC(F)F)nc3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H18F3N7O.C21H17F3N6O.C20H17F2N7O2.C19H20N8O/c1-12-8-13(9-17(27-12)21(22,23)24)15-2-3-16-19(28-15)31(14-4-7-30(16)11-14)20(32)29-18-10-25-5-6-26-18;22-21(23,24)18-6-3-13(10-26-18)16-4-5-17-19(28-16)30(15-7-9-29(17)12-15)20(31)27-14-2-1-8-25-11-14;21-19(22)31-17-4-1-12(9-25-17)14-2-3-15-18(26-14)29(13-5-8-28(15)11-13)20(30)27-16-10-23-6-7-24-16;1-2-26-11-13(9-22-26)15-3-4-16-18(23-15)27(14-5-8-25(16)12-14)19(28)24-17-10-20-6-7-21-17/h2-3,5-6,8-10,14H,4,7,11H2,1H3,(H,26,29,32);1-6,8,10-11,15H,7,9,12H2,(H,27,31);1-4,6-7,9-10,13,19H,5,8,11H2,(H,24,27,30);3-4,6-7,9-11,14H,2,5,8,12H2,1H3,(H,21,24,28)/t14-;15-;13-;14-/m0000/s1
• InChIKey: JMNVYADPHRLUAR-QFBFOGEPSA-N
• XLogP: 13.63
• TPSA: 349.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.64
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158960395) is (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCn1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cc(C(F)(F)F)n1.O=C(Nc1cccnc1)N1c2nc(-c3ccc(C(F)(F)F)nc3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3ccc(OC(F)F)nc3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is JMNVYADPHRLUAR-QFBFOGEPSA-N. The full InChI is InChI=1S/C21H18F3N7O.C21H17F3N6O.C20H17F2N7O2.C19H20N8O/c1-12-8-13(9-17(27-12)21(22,23)24)15-2-3-16-19(28-15)31(14-4-7-30(16)11-14)20(32)29-18-10-25-5-6-26-18;22-21(23,24)18-6-3-13(10-26-18)16-4-5-17-19(28-16)30(15-7-9-29(17)12-15)20(31)27-14-2-1-8-25-11-14;21-19(22)31-17-4-1-12(9-25-17)14-2-3-15-18(26-14)29(13-5-8-28(15)11-13)20(30)27-16-10-23-6-7-24-16;1-2-26-11-13(9-22-26)15-3-4-16-18(23-15)27(14-5-8-25(16)12-14)19(28)24-17-10-20-6-7-21-17/h2-3,5-6,8-10,14H,4,7,11H2,1H3,(H,26,29,32);1-6,8,10-11,15H,7,9,12H2,(H,27,31);1-4,6-7,9-10,13,19H,5,8,11H2,(H,24,27,30);3-4,6-7,9-11,14H,2,5,8,12H2,1H3,(H,21,24,28)/t14-;15-;13-;14-/m0000/s1.

What are the key properties of (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1669.64 g/mol, XLogP of 13.63, 11 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[6-(difluoromethoxy)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(1-ethylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158960395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).