(9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C79H77F6N23O10 — CID 157414797

About (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157414797) has the molecular formula C79H77F6N23O10 and a molecular weight of 1622.62 g/mol. Its IUPAC name is (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157414797
• Molecular Formula: C79H77F6N23O10
• Molecular Weight: 1622.62 g/mol
• Exact Mass: 1621.61
• IUPAC Name: (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: COCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc3nc[nH]c3c1)[C@H]1CCN2C1
• InChI: InChI=1S/C21H19F3N6O3.C21H19F3N6O2.C19H20N6O2.C18H19N5O3/c22-21(23,24)7-5-17(31)14-3-4-16-18(26-14)30(12-6-8-29(16)10-12)20(33)25-11-1-2-13-15(9-11)28-19(32)27-13;22-21(23,24)7-5-18(31)15-3-4-17-19(28-15)30(13-6-8-29(17)10-13)20(32)27-12-1-2-14-16(9-12)26-11-25-14;26-16(10-12-3-4-12)14-5-6-15-18(21-14)25(13-7-9-24(15)11-13)19(27)22-17-2-1-8-20-23-17;1-26-11-15(24)13-5-6-14-17(20-13)23(12-7-9-22(14)10-12)18(25)21-16-4-2-3-8-19-16/h1-4,9,12H,5-8,10H2,(H,25,33)(H2,27,28,32);1-4,9,11,13H,5-8,10H2,(H,25,26)(H,27,32);1-2,5-6,8,12-13H,3-4,7,9-11H2,(H,22,23,27);2-6,8,12H,7,9-11H2,1H3,(H,19,21,25)/t12-;2*13-;12-/m0000/s1
• InChIKey: BOSFODBXTJYJEX-WTMGSKDDSA-N
• XLogP: 11.94
• TPSA: 387.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.62
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157414797) is (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc3nc[nH]c3c1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is BOSFODBXTJYJEX-WTMGSKDDSA-N. The full InChI is InChI=1S/C21H19F3N6O3.C21H19F3N6O2.C19H20N6O2.C18H19N5O3/c22-21(23,24)7-5-17(31)14-3-4-16-18(26-14)30(12-6-8-29(16)10-12)20(33)25-11-1-2-13-15(9-11)28-19(32)27-13;22-21(23,24)7-5-18(31)15-3-4-17-19(28-15)30(13-6-8-29(17)10-13)20(32)27-12-1-2-14-16(9-12)26-11-25-14;26-16(10-12-3-4-12)14-5-6-15-18(21-14)25(13-7-9-24(15)11-13)19(27)22-17-2-1-8-20-23-17;1-26-11-15(24)13-5-6-14-17(20-13)23(12-7-9-22(14)10-12)18(25)21-16-4-2-3-8-19-16/h1-4,9,12H,5-8,10H2,(H,25,33)(H2,27,28,32);1-4,9,11,13H,5-8,10H2,(H,25,26)(H,27,32);1-2,5-6,8,12-13H,3-4,7,9-11H2,(H,22,23,27);2-6,8,12H,7,9-11H2,1H3,(H,19,21,25)/t12-;2*13-;12-/m0000/s1.

What are the key properties of (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1622.62 g/mol, XLogP of 11.94, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3H-benzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methoxyacetyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157414797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).