(9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C84H85F9N22O10 — CID 157134958

About (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157134958) has the molecular formula C84H85F9N22O10 and a molecular weight of 1733.73 g/mol. Its IUPAC name is (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157134958
• Molecular Formula: C84H85F9N22O10
• Molecular Weight: 1733.73 g/mol
• Exact Mass: 1732.67
• IUPAC Name: (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)[C@@H](C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(CCCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cnco3)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H26FN5O2.C22H21N7O3.C20H19F4N5O3.C20H19F4N5O2/c1-13(2)14(3)10-19(29)17-5-6-18-21(25-17)28(16-8-9-27(18)12-16)22(30)26-20-7-4-15(23)11-24-20;30-21(25-14-1-2-14)16-3-4-17-20(26-16)29(15-6-8-28(17)11-15)22(31)27-19-9-13(5-7-24-19)18-10-23-12-32-18;21-11-1-6-17(25-9-11)27-19(32)29-12-7-8-28(10-12)14-3-2-13(26-18(14)29)15(30)4-5-16(31)20(22,23)24;21-12-3-6-17(25-10-12)27-19(31)29-13-7-9-28(11-13)15-5-4-14(26-18(15)29)16(30)2-1-8-20(22,23)24/h4-7,11,13-14,16H,8-10,12H2,1-3H3,(H,24,26,30);3-5,7,9-10,12,14-15H,1-2,6,8,11H2,(H,25,30)(H,24,27,31);1-3,6,9,12,16,31H,4-5,7-8,10H2,(H,25,27,32);3-6,10,13H,1-2,7-9,11H2,(H,25,27,31)/t14-,16-;15-;12-,16-;13-/m0000/s1
• InChIKey: AJNASYSHSJKDMZ-PDDWLYTPSA-N
• XLogP: 14.06
• TPSA: 372.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1733.73
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157134958) is (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-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-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)[C@@H](C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(CCCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cnco3)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is AJNASYSHSJKDMZ-PDDWLYTPSA-N. The full InChI is InChI=1S/C22H26FN5O2.C22H21N7O3.C20H19F4N5O3.C20H19F4N5O2/c1-13(2)14(3)10-19(29)17-5-6-18-21(25-17)28(16-8-9-27(18)12-16)22(30)26-20-7-4-15(23)11-24-20;30-21(25-14-1-2-14)16-3-4-17-20(26-16)29(15-6-8-28(17)11-15)22(31)27-19-9-13(5-7-24-19)18-10-23-12-32-18;21-11-1-6-17(25-9-11)27-19(32)29-12-7-8-28(10-12)14-3-2-13(26-18(14)29)15(30)4-5-16(31)20(22,23)24;21-12-3-6-17(25-10-12)27-19(31)29-13-7-9-28(11-13)15-5-4-14(26-18(15)29)16(30)2-1-8-20(22,23)24/h4-7,11,13-14,16H,8-10,12H2,1-3H3,(H,24,26,30);3-5,7,9-10,12,14-15H,1-2,6,8,11H2,(H,25,30)(H,24,27,31);1-3,6,9,12,16,31H,4-5,7-8,10H2,(H,25,27,32);3-6,10,13H,1-2,7-9,11H2,(H,25,27,31)/t14-,16-;15-;12-,16-;13-/m0000/s1.

What are the key properties of (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1733.73 g/mol, XLogP of 14.06, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-cyclopropyl-8-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3S)-3,4-dimethylpentanoyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5-fluoro-2-pyridinyl)-5-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157134958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).