(9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C85H88F6N22O10 — CID 159028038

About (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 159028038) has the molecular formula C85H88F6N22O10 and a molecular weight of 1691.77 g/mol. Its IUPAC name is (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 159028038
• Molecular Formula: C85H88F6N22O10
• Molecular Weight: 1691.77 g/mol
• Exact Mass: 1690.70
• IUPAC Name: (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: C#CC(C)(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CN(CC(F)(F)F)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.Cc1nc(NC(=O)N2c3nc(C(=O)CC4CC4)ccc3N3CC[C@H]2C3)co1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C25H25F3N6O3.C22H23N5O2.C19H19F3N6O2.C19H21N5O3/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;1-4-22(2,3)13-18(28)16-8-9-17-20(24-16)27(15-10-12-26(17)14-15)21(29)25-19-7-5-6-11-23-19;1-26(11-19(20,21)22)17(29)13-5-6-14-16(24-13)28(12-7-9-27(14)10-12)18(30)25-15-4-2-3-8-23-15;1-11-20-17(10-27-11)22-19(26)24-13-6-7-23(9-13)15-5-4-14(21-18(15)24)16(25)8-12-2-3-12/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);1,5-9,11,15H,10,12-14H2,2-3H3,(H,23,25,29);2-6,8,12H,7,9-11H2,1H3,(H,23,25,30);4-5,10,12-13H,2-3,6-9H2,1H3,(H,22,26)/t14-,17-;15-;12-;13-/m0000/s1
• InChIKey: JUNHDMKYBREOMS-QOJIBQRWSA-N
• XLogP: 14.22
• TPSA: 356.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.77
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 159028038) is (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C#CC(C)(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CN(CC(F)(F)F)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.Cc1nc(NC(=O)N2c3nc(C(=O)CC4CC4)ccc3N3CC[C@H]2C3)co1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1.

What is the InChIKey of (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is JUNHDMKYBREOMS-QOJIBQRWSA-N. The full InChI is InChI=1S/C25H25F3N6O3.C22H23N5O2.C19H19F3N6O2.C19H21N5O3/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;1-4-22(2,3)13-18(28)16-8-9-17-20(24-16)27(15-10-12-26(17)14-15)21(29)25-19-7-5-6-11-23-19;1-26(11-19(20,21)22)17(29)13-5-6-14-16(24-13)28(12-7-9-27(14)10-12)18(30)25-15-4-2-3-8-23-15;1-11-20-17(10-27-11)22-19(26)24-13-6-7-23(9-13)15-5-4-14(21-18(15)24)16(25)8-12-2-3-12/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);1,5-9,11,15H,10,12-14H2,2-3H3,(H,23,25,29);2-6,8,12H,7,9-11H2,1H3,(H,23,25,30);4-5,10,12-13H,2-3,6-9H2,1H3,(H,22,26)/t14-,17-;15-;12-;13-/m0000/s1.

What are the key properties of (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

(9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1691.77 g/mol, XLogP of 14.22, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(2-cyclopropylacetyl)-N-(2-methyl-1,3-oxazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylpent-4-ynoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-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)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 159028038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).