(9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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

C63H67F9N22O9 — CID 157172219

About (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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 (PubChem CID 157172219) has the molecular formula C63H67F9N22O9 and a molecular weight of 1447.36 g/mol. Its IUPAC name is (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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.

Molecular Properties

• Compound Name: (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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
• PubChem CID: 157172219
• Molecular Formula: C63H67F9N22O9
• Molecular Weight: 1447.36 g/mol
• Exact Mass: 1446.53
• IUPAC Name: (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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
• SMILES: CNC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)N(C)C)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)NN)ccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N7O3.C21H22F3N7O3.C20H21F3N8O3/c1-12(22(23,24)25)27-19(33)15-4-5-16-18(28-15)32(14-7-9-31(16)11-14)21(35)29-17-10-13(6-8-26-17)20(34)30(2)3;1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2;1-10(20(21,22)23)26-18(33)13-2-3-14-16(27-13)31(12-5-7-30(14)9-12)19(34)28-15-8-11(4-6-25-15)17(32)29-24/h4-6,8,10,12,14H,7,9,11H2,1-3H3,(H,27,33)(H,26,29,35);3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34);2-4,6,8,10,12H,5,7,9,24H2,1H3,(H,26,33)(H,29,32)(H,25,28,34)/t12-,14+;11-,13+;10-,12+/m111/s1
• InChIKey: ANPHYLCCYQAXTP-OEFBLHIASA-N
• XLogP: 6.03
• TPSA: 375.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.36
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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?

The IUPAC name of (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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 (CID 157172219) is (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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.

What is the SMILES notation for (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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?

The canonical SMILES for (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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 is CNC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)N(C)C)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)NN)ccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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?

The InChIKey is ANPHYLCCYQAXTP-OEFBLHIASA-N. The full InChI is InChI=1S/C22H24F3N7O3.C21H22F3N7O3.C20H21F3N8O3/c1-12(22(23,24)25)27-19(33)15-4-5-16-18(28-15)32(14-7-9-31(16)11-14)21(35)29-17-10-13(6-8-26-17)20(34)30(2)3;1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2;1-10(20(21,22)23)26-18(33)13-2-3-14-16(27-13)31(12-5-7-30(14)9-12)19(34)28-15-8-11(4-6-25-15)17(32)29-24/h4-6,8,10,12,14H,7,9,11H2,1-3H3,(H,27,33)(H,26,29,35);3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34);2-4,6,8,10,12H,5,7,9,24H2,1H3,(H,26,33)(H,29,32)(H,25,28,34)/t12-,14+;11-,13+;10-,12+/m111/s1.

What are the key properties of (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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 has a molecular weight of 1447.36 g/mol, XLogP of 6.03, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-N-[4-(dimethylcarbamoyl)-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)-8-N-[4-(hydrazinecarbonyl)-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)-8-N-[4-(methylcarbamoyl)-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 is sourced from PubChem (CID 157172219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).