(9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one

C85H82F12N26O9 — CID 162248643

About (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one

(9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 162248643) has the molecular formula C85H82F12N26O9 and a molecular weight of 1839.74 g/mol. Its IUPAC name is (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one
• PubChem CID: 162248643
• Molecular Formula: C85H82F12N26O9
• Molecular Weight: 1839.74 g/mol
• Exact Mass: 1838.66
• IUPAC Name: (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one
• SMILES: C#Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1[nH]nc3ncccc13)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]cnc3n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(CNc1cc(N3CCOC3=O)ccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N6O3.C21H20F3N7O2.C21H18F3N5O2.C20H19F3N8O2/c1-14(23(24,25)26)10-19(33)17-2-3-18-21(29-17)32(16-5-7-30(18)12-16)13-28-20-11-15(4-6-27-20)31-8-9-35-22(31)34;1-11(21(22,23)24)9-16(32)14-4-5-15-19(26-14)31(12-6-8-30(15)10-12)20(33)27-18-13-3-2-7-25-17(13)28-29-18;1-2-13-6-9-25-18(11-13)27-20(31)29-14-7-10-28(12-14)16-4-3-15(26-19(16)29)17(30)5-8-21(22,23)24;1-10(20(21,22)23)6-15(32)12-2-3-14-17(27-12)31(11-4-5-30(14)8-11)19(33)29-18-24-7-13-16(28-18)26-9-25-13/h2-4,6,11,14,16H,5,7-10,12-13H2,1H3,(H,27,28);2-5,7,11-12H,6,8-10H2,1H3,(H2,25,27,28,29,33);1,3-4,6,9,11,14H,5,7-8,10,12H2,(H,25,27,31);2-3,7,9-11H,4-6,8H2,1H3,(H2,24,25,26,28,29,33)/t14-,16-;11-,12-;14-;10-,11-/m0000/s1
• InChIKey: ZXRLRYMCXSMEBP-DNWYSMCESA-N
• XLogP: 14.19
• TPSA: 396.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.74
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one?

The IUPAC name of (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one (CID 162248643) is (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one is C#Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1[nH]nc3ncccc13)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]cnc3n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(CNc1cc(N3CCOC3=O)ccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one?

The InChIKey is ZXRLRYMCXSMEBP-DNWYSMCESA-N. The full InChI is InChI=1S/C23H25F3N6O3.C21H20F3N7O2.C21H18F3N5O2.C20H19F3N8O2/c1-14(23(24,25)26)10-19(33)17-2-3-18-21(29-17)32(16-5-7-30(18)12-16)13-28-20-11-15(4-6-27-20)31-8-9-35-22(31)34;1-11(21(22,23)24)9-16(32)14-4-5-15-19(26-14)31(12-6-8-30(15)10-12)20(33)27-18-13-3-2-7-25-17(13)28-29-18;1-2-13-6-9-25-18(11-13)27-20(31)29-14-7-10-28(12-14)16-4-3-15(26-19(16)29)17(30)5-8-21(22,23)24;1-10(20(21,22)23)6-15(32)12-2-3-14-17(27-12)31(11-4-5-30(14)8-11)19(33)29-18-24-7-13-16(28-18)26-9-25-13/h2-4,6,11,14,16H,5,7-10,12-13H2,1H3,(H,27,28);2-5,7,11-12H,6,8-10H2,1H3,(H2,25,27,28,29,33);1,3-4,6,9,11,14H,5,7-8,10,12H2,(H,25,27,31);2-3,7,9-11H,4-6,8H2,1H3,(H2,24,25,26,28,29,33)/t14-,16-;11-,12-;14-;10-,11-/m0000/s1.

What are the key properties of (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one?

(9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 1839.74 g/mol, XLogP of 14.19, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-ethynyl-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-(7H-purin-2-yl)-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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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;3-[2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methylamino]-4-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162248643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).