(9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C77H78F3N31O5 — CID 159265689

About (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159265689) has the molecular formula C77H78F3N31O5 and a molecular weight of 1574.68 g/mol. Its IUPAC name is (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159265689
• Molecular Formula: C77H78F3N31O5
• Molecular Weight: 1574.68 g/mol
• Exact Mass: 1573.68
• IUPAC Name: (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)C[C@H](C)O1.Cn1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)n1.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3cnn(C4CC4)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H20N8O.C20H25N7O2.C19H15F3N8O.C18H18N8O/c29-20(25-18-10-21-6-7-22-18)28-15-5-8-26(12-15)17-4-3-16(24-19(17)28)13-9-23-27(11-13)14-1-2-14;1-13-10-26(11-14(2)29-13)18-4-3-16-19(24-18)27(15-5-8-25(16)12-15)20(28)23-17-9-21-6-7-22-17;20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15;1-24-8-5-14(23-24)13-2-3-15-17(21-13)26(12-4-9-25(15)11-12)18(27)22-16-10-19-6-7-20-16/h3-4,6-7,9-11,14-15H,1-2,5,8,12H2,(H,22,25,29);3-4,6-7,9,13-15H,5,8,10-12H2,1-2H3,(H,22,23,28);1-3,5-7,9,11H,4,8,10H2,(H,24,28,31);2-3,5-8,10,12H,4,9,11H2,1H3,(H,20,22,27)/t15-;13-,14+,15-;11-;12-/m0000/s1
• InChIKey: KXBKNEGDJUCTRS-NVBFCTQESA-N
• XLogP: 9.70
• TPSA: 370.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.68
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159265689) is (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-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-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)C[C@H](C)O1.Cn1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)n1.O=C(Nc1cnccn1)N1c2nc(-c3ccnc(C(F)(F)F)n3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(-c3cnn(C4CC4)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is KXBKNEGDJUCTRS-NVBFCTQESA-N. The full InChI is InChI=1S/C20H20N8O.C20H25N7O2.C19H15F3N8O.C18H18N8O/c29-20(25-18-10-21-6-7-22-18)28-15-5-8-26(12-15)17-4-3-16(24-19(17)28)13-9-23-27(11-13)14-1-2-14;1-13-10-26(11-14(2)29-13)18-4-3-16-19(24-18)27(15-5-8-25(16)12-15)20(28)23-17-9-21-6-7-22-17;20-19(21,22)17-25-5-3-13(27-17)12-1-2-14-16(26-12)30(11-4-8-29(14)10-11)18(31)28-15-9-23-6-7-24-15;1-24-8-5-14(23-24)13-2-3-15-17(21-13)26(12-4-9-25(15)11-12)18(27)22-16-10-19-6-7-20-16/h3-4,6-7,9-11,14-15H,1-2,5,8,12H2,(H,22,25,29);3-4,6-7,9,13-15H,5,8,10-12H2,1-2H3,(H,22,23,28);1-3,5-7,9,11H,4,8,10H2,(H,24,28,31);2-3,5-8,10,12H,4,9,11H2,1H3,(H,20,22,27)/t15-;13-,14+,15-;11-;12-/m0000/s1.

What are the key properties of (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1574.68 g/mol, XLogP of 9.70, 9 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(1-cyclopropylpyrazol-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-[(2S,6R)-2,6-dimethylmorpholin-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-(1-methylpyrazol-3-yl)-N-pyrazin-2-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)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159265689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).