(9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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

C₆₁H₆₀F₉N₂₁O₈ — CID 157319553

About (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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-(4-acetamido-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-(methylcarbamoyl)-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-(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 (PubChem CID 157319553) has the molecular formula C₆₁H₆₀F₉N₂₁O₈ and a molecular weight of 1386.27 g/mol. Its IUPAC name is (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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.

Molecular Properties

• Compound Name: (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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
• PubChem CID: 157319553
• Molecular Formula: C₆₁H₆₀F₉N₂₁O₈
• Molecular Weight: 1386.27 g/mol
• Exact Mass: 1385.48
• IUPAC Name: (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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
• SMILES: CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.CNC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]cnc3n1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N6O3.C20H19F3N8O2.C20H20F3N7O3/c1-12(31)26-13-5-8-25-18(10-13)28-20(33)30-14-6-9-29(11-14)16-3-2-15(27-19(16)30)17(32)4-7-21(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;1-24-17(31)11-2-5-15(25-8-11)28-19(33)30-12-6-7-29(9-12)14-4-3-13(27-16(14)30)18(32)26-10-20(21,22)23/h2-3,5,8,10,14H,4,6-7,9,11H2,1H3,(H2,25,26,28,31,33);2-3,7,9-11H,4-6,8H2,1H3,(H2,24,25,26,28,29,33);2-5,8,12H,6-7,9-10H2,1H3,(H,24,31)(H,26,32)(H,25,28,33)/t14-;10-,11-;12-/m000/s1
• InChIKey: BDZPWWOADKDYJC-MYXIHIAOSA-N
• XLogP: 8.50
• TPSA: 347.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.27
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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?

The IUPAC name of (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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 (CID 157319553) is (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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.

What is the SMILES notation for (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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?

The canonical SMILES for (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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 is CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.CNC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]cnc3n1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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?

The InChIKey is BDZPWWOADKDYJC-MYXIHIAOSA-N. The full InChI is InChI=1S/C21H21F3N6O3.C20H19F3N8O2.C20H20F3N7O3/c1-12(31)26-13-5-8-25-18(10-13)28-20(33)30-14-6-9-29(11-14)16-3-2-15(27-19(16)30)17(32)4-7-21(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;1-24-17(31)11-2-5-15(25-8-11)28-19(33)30-12-6-7-29(9-12)14-4-3-13(27-16(14)30)18(32)26-10-20(21,22)23/h2-3,5,8,10,14H,4,6-7,9,11H2,1H3,(H2,25,26,28,31,33);2-3,7,9-11H,4-6,8H2,1H3,(H2,24,25,26,28,29,33);2-5,8,12H,6-7,9-10H2,1H3,(H,24,31)(H,26,32)(H,25,28,33)/t14-;10-,11-;12-/m000/s1.

What are the key properties of (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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-(4-acetamido-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-(methylcarbamoyl)-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-(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 has a molecular weight of 1386.27 g/mol, XLogP of 8.50, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-acetamido-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-(methylcarbamoyl)-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-(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 is sourced from PubChem (CID 157319553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157319553 — identifiers, structure, computed properties (public domain)

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