(9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C61H62F9N17O9 — CID 158458092

About (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158458092) has the molecular formula C61H62F9N17O9 and a molecular weight of 1348.26 g/mol. Its IUPAC name is (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158458092
• Molecular Formula: C61H62F9N17O9
• Molecular Weight: 1348.26 g/mol
• Exact Mass: 1347.48
• IUPAC Name: (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: COc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O3.C20H20F3N7O3.C20H20F3N5O3/c1-12(21(22,23)24)9-17(30)15-3-4-16-19(26-15)29(13-6-8-28(16)11-13)20(31)27-18-10-14(32-2)5-7-25-18;1-10(20(21,22)23)26-18(32)13-2-3-14-17(27-13)30(12-5-7-29(14)9-12)19(33)28-15-8-11(16(24)31)4-6-25-15;1-31-13-5-8-24-17(10-13)26-19(30)28-12-6-9-27(11-12)15-3-2-14(25-18(15)28)16(29)4-7-20(21,22)23/h3-5,7,10,12-13H,6,8-9,11H2,1-2H3,(H,25,27,31);2-4,6,8,10,12H,5,7,9H2,1H3,(H2,24,31)(H,26,32)(H,25,28,33);2-3,5,8,10,12H,4,6-7,9,11H2,1H3,(H,24,26,30)/t12-,13-;10-,12+;12-/m010/s1
• InChIKey: HEUZBSSEAFNSPH-FPPCWGKDSA-N
• XLogP: 9.42
• TPSA: 308.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.26
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158458092) is (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is HEUZBSSEAFNSPH-FPPCWGKDSA-N. The full InChI is InChI=1S/C21H22F3N5O3.C20H20F3N7O3.C20H20F3N5O3/c1-12(21(22,23)24)9-17(30)15-3-4-16-19(26-15)29(13-6-8-28(16)11-13)20(31)27-18-10-14(32-2)5-7-25-18;1-10(20(21,22)23)26-18(32)13-2-3-14-17(27-13)30(12-5-7-29(14)9-12)19(33)28-15-8-11(16(24)31)4-6-25-15;1-31-13-5-8-24-17(10-13)26-19(30)28-12-6-9-27(11-12)15-3-2-14(25-18(15)28)16(29)4-7-20(21,22)23/h3-5,7,10,12-13H,6,8-9,11H2,1-2H3,(H,25,27,31);2-4,6,8,10,12H,5,7,9H2,1H3,(H2,24,31)(H,26,32)(H,25,28,33);2-3,5,8,10,12H,4,6-7,9,11H2,1H3,(H,24,26,30)/t12-,13-;10-,12+;12-/m010/s1.

What are the key properties of (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1348.26 g/mol, XLogP of 9.42, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-(4-carbamoyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methoxy-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158458092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).