4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C79H75F6N29O6 — CID 160884007

About 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 160884007) has the molecular formula C79H75F6N29O6 and a molecular weight of 1640.65 g/mol. Its IUPAC name is 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 160884007
• Molecular Formula: C79H75F6N29O6
• Molecular Weight: 1640.65 g/mol
• Exact Mass: 1639.64
• IUPAC Name: 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1cnccn1)N1c2nc(-c3ccn[nH]3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1ncccn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.O=C(O)c1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1
• InChI: InChI=1S/C21H24F3N7O.C21H18F3N7O.C20H17N7O3.C17H16N8O/c22-21(23,24)14-4-1-11-30(12-14)17-7-6-16-18(27-17)31(15-5-2-10-29(16)13-15)20(32)28-19-25-8-3-9-26-19;22-21(23,24)17-10-13(5-6-26-17)15-3-4-16-19(28-15)31(14-2-1-9-30(16)12-14)20(32)29-18-11-25-7-8-27-18;28-19(29)15-9-12(3-5-22-15)14-1-2-16-18(24-14)27(13-4-8-26(16)11-13)20(30)25-17-10-21-6-7-23-17;26-17(22-15-9-18-6-7-19-15)25-11-4-8-24(10-11)14-2-1-12(21-16(14)25)13-3-5-20-23-13/h3,6-9,14-15H,1-2,4-5,10-13H2,(H,25,26,28,32);3-8,10-11,14H,1-2,9,12H2,(H,27,29,32);1-3,5-7,9-10,13H,4,8,11H2,(H,28,29)(H,23,25,30);1-3,5-7,9,11H,4,8,10H2,(H,20,23)(H,19,22,26)/t14-,15-;14-;13-;11-/m0000/s1
• InChIKey: SNJYWSSKCZLCHJ-DAJWHIFWSA-N
• XLogP: 11.80
• TPSA: 392.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.65
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 160884007) is 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3ccn[nH]3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.O=C(Nc1ncccn1)N1c2nc(N3CCC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.O=C(O)c1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.

What is the InChIKey of 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The InChIKey is SNJYWSSKCZLCHJ-DAJWHIFWSA-N. The full InChI is InChI=1S/C21H24F3N7O.C21H18F3N7O.C20H17N7O3.C17H16N8O/c22-21(23,24)14-4-1-11-30(12-14)17-7-6-16-18(27-17)31(15-5-2-10-29(16)13-15)20(32)28-19-25-8-3-9-26-19;22-21(23,24)17-10-13(5-6-26-17)15-3-4-16-19(28-15)31(14-2-1-9-30(16)12-14)20(32)29-18-11-25-7-8-27-18;28-19(29)15-9-12(3-5-22-15)14-1-2-16-18(24-14)27(13-4-8-26(16)11-13)20(30)25-17-10-21-6-7-23-17;26-17(22-15-9-18-6-7-19-15)25-11-4-8-24(10-11)14-2-1-12(21-16(14)25)13-3-5-20-23-13/h3,6-9,14-15H,1-2,4-5,10-13H2,(H,25,26,28,32);3-8,10-11,14H,1-2,9,12H2,(H,27,29,32);1-3,5-7,9-10,13H,4,8,11H2,(H,28,29)(H,23,25,30);1-3,5-7,9,11H,4,8,10H2,(H,20,23)(H,19,22,26)/t14-,15-;14-;13-;11-/m0000/s1.

What are the key properties of 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1640.65 g/mol, XLogP of 11.80, 9 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-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-pyrimidin-2-yl-5-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 160884007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).