(9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C64H63F9N20O8 — CID 158244797

About (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158244797) has the molecular formula C64H63F9N20O8 and a molecular weight of 1411.32 g/mol. Its IUPAC name is (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158244797
• Molecular Formula: C64H63F9N20O8
• Molecular Weight: 1411.32 g/mol
• Exact Mass: 1410.50
• IUPAC Name: (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H22F3N7O3.C22H23F3N6O3.C20H18F3N7O2/c1-11-2-3-14-18(26-11)29-30-19(14)28-21(35)32-13-6-7-31(9-13)16-5-4-15(27-20(16)32)17(34)8-12(10-33)22(23,24)25;1-12(22(23,24)25)27-20(32)15-4-5-16-19(28-15)31(14-6-7-30(16)11-14)21(33)29-18-9-13-3-2-8-34-17(13)10-26-18;21-20(22,23)6-3-16(31)13-1-2-15-17(26-13)30(11-5-8-29(15)10-11)19(32)28-18-25-9-14-12(27-18)4-7-24-14/h2-5,12-13,33H,6-10H2,1H3,(H2,26,28,29,30,35);4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,27,32)(H,26,29,33);1-2,4,7,9,11,24H,3,5-6,8,10H2,(H,25,27,28,32)/t12-,13+;12-,14+;11-/m110/s1
• InChIKey: GFZIAKMFYCKRLQ-LPQLOYMNSA-N
• XLogP: 9.66
• TPSA: 334.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.32
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[(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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158244797) is (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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 GFZIAKMFYCKRLQ-LPQLOYMNSA-N. The full InChI is InChI=1S/C22H22F3N7O3.C22H23F3N6O3.C20H18F3N7O2/c1-11-2-3-14-18(26-11)29-30-19(14)28-21(35)32-13-6-7-31(9-13)16-5-4-15(27-20(16)32)17(34)8-12(10-33)22(23,24)25;1-12(22(23,24)25)27-20(32)15-4-5-16-19(28-15)31(14-6-7-30(16)11-14)21(33)29-18-9-13-3-2-8-34-17(13)10-26-18;21-20(22,23)6-3-16(31)13-1-2-15-17(26-13)30(11-5-8-29(15)10-11)19(32)28-18-25-9-14-12(27-18)4-7-24-14/h2-5,12-13,33H,6-10H2,1H3,(H2,26,28,29,30,35);4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,27,32)(H,26,29,33);1-2,4,7,9,11,24H,3,5-6,8,10H2,(H,25,27,28,32)/t12-,13+;12-,14+;11-/m110/s1.

What are the key properties of (9S)-8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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 1411.32 g/mol, XLogP of 9.66, 12 rotatable bonds, 7 hydrogen bond donors, and 19 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-[(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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)-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 158244797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).