(9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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

C65H65F9N18O10 — CID 159015355

About (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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 (PubChem CID 159015355) has the molecular formula C65H65F9N18O10 and a molecular weight of 1429.33 g/mol. Its IUPAC name is (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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.

Molecular Properties

• Compound Name: (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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
• PubChem CID: 159015355
• Molecular Formula: C65H65F9N18O10
• Molecular Weight: 1429.33 g/mol
• Exact Mass: 1428.50
• IUPAC Name: (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cnco3)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1
• InChI: InChI=1S/C23H21F3N6O3.C21H23F3N6O4.C21H21F3N6O3/c1-13(23(24,25)26)8-18(33)16-2-3-17-21(29-16)32(15-5-7-31(17)11-15)22(34)30-20-9-14(4-6-28-20)19-10-27-12-35-19;1-12(21(22,23)24)26-19(32)15-2-3-16-18(27-15)30(13-5-7-29(16)11-13)20(33)28-17-10-14(4-6-25-17)34-9-8-31;22-21(23,24)11-26-19(31)14-3-4-15-18(27-14)30(13-5-6-29(15)10-13)20(32)28-17-8-12-2-1-7-33-16(12)9-25-17/h2-4,6,9-10,12-13,15H,5,7-8,11H2,1H3,(H,28,30,34);2-4,6,10,12-13,31H,5,7-9,11H2,1H3,(H,26,32)(H,25,28,33);3-4,8-9,13H,1-2,5-7,10-11H2,(H,26,31)(H,25,28,32)/t13-,15-;12-,13+;13-/m010/s1
• InChIKey: JTABZBAJFJJGJR-TXTKTIEUSA-N
• XLogP: 9.42
• TPSA: 324.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.33
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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?

The IUPAC name of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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 (CID 159015355) is (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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.

What is the SMILES notation for (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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?

The canonical SMILES for (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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 is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cnco3)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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?

The InChIKey is JTABZBAJFJJGJR-TXTKTIEUSA-N. The full InChI is InChI=1S/C23H21F3N6O3.C21H23F3N6O4.C21H21F3N6O3/c1-13(23(24,25)26)8-18(33)16-2-3-17-21(29-16)32(15-5-7-31(17)11-15)22(34)30-20-9-14(4-6-28-20)19-10-27-12-35-19;1-12(21(22,23)24)26-19(32)15-2-3-16-18(27-15)30(13-5-7-29(16)11-13)20(33)28-17-10-14(4-6-25-17)34-9-8-31;22-21(23,24)11-26-19(31)14-3-4-15-18(27-14)30(13-5-6-29(15)10-13)20(32)28-17-8-12-2-1-7-33-16(12)9-25-17/h2-4,6,9-10,12-13,15H,5,7-8,11H2,1H3,(H,28,30,34);2-4,6,10,12-13,31H,5,7-9,11H2,1H3,(H,26,32)(H,25,28,33);3-4,8-9,13H,1-2,5-7,10-11H2,(H,26,31)(H,25,28,32)/t13-,15-;12-,13+;13-/m010/s1.

What are the key properties of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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 has a molecular weight of 1429.33 g/mol, XLogP of 9.42, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-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)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(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 is sourced from PubChem (CID 159015355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).