(9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C65H70F9N17O9 — CID 157387470

About (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157387470) has the molecular formula C65H70F9N17O9 and a molecular weight of 1404.37 g/mol. Its IUPAC name is (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157387470
• Molecular Formula: C65H70F9N17O9
• Molecular Weight: 1404.37 g/mol
• Exact Mass: 1403.54
• IUPAC Name: (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(C3CC3)cn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H25F3N6O5.C22H24F3N5O2.C21H21F3N6O2/c1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32;1-13(2)14-3-6-19(26-11-14)28-21(32)30-15-8-10-29(12-15)17-5-4-16(27-20(17)30)18(31)7-9-22(23,24)25;22-21(23,24)11-26-19(31)15-4-5-16-18(27-15)30(14-7-8-29(16)10-14)20(32)28-17-6-3-13(9-25-17)12-1-2-12/h2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35);3-6,11,13,15H,7-10,12H2,1-2H3,(H,26,28,32);3-6,9,12,14H,1-2,7-8,10-11H2,(H,26,31)(H,25,28,32)/t12-,13-,14+;15-;14-/m000/s1
• InChIKey: BLPIJBYRMFBFBK-RWDVULPLSA-N
• XLogP: 10.04
• TPSA: 309.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1404.37
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157387470) is (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(C3CC3)cn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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 BLPIJBYRMFBFBK-RWDVULPLSA-N. The full InChI is InChI=1S/C22H25F3N6O5.C22H24F3N5O2.C21H21F3N6O2/c1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32;1-13(2)14-3-6-19(26-11-14)28-21(32)30-15-8-10-29(12-15)17-5-4-16(27-20(17)30)18(31)7-9-22(23,24)25;22-21(23,24)11-26-19(31)15-4-5-16-18(27-15)30(14-7-8-29(16)10-14)20(32)28-17-6-3-13(9-25-17)12-1-2-12/h2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35);3-6,11,13,15H,7-10,12H2,1-2H3,(H,26,28,32);3-6,9,12,14H,1-2,7-8,10-11H2,(H,26,31)(H,25,28,32)/t12-,13-,14+;15-;14-/m000/s1.

What are the key properties of (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-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)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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 1404.37 g/mol, XLogP of 10.04, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-(5-cyclopropyl-2-pyridinyl)-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)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-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-(5-propan-2-yl-2-pyridinyl)-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 157387470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).