(9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid

C81H87F3N22O13 — CID 158040675

About (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid

(9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 158040675) has the molecular formula C81H87F3N22O13 and a molecular weight of 1633.72 g/mol. Its IUPAC name is (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 158040675
• Molecular Formula: C81H87F3N22O13
• Molecular Weight: 1633.72 g/mol
• Exact Mass: 1632.68
• IUPAC Name: (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: COC[C@H](O)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.Cc1ccc(NC(=O)N2c3nc(C(=O)CC4CC4)ccc3N3CC[C@H]2C3)nc1.Cn1cccc(NC(=O)N2c3nc(C(=O)NC4CC4)ccc3N3CC[C@H]2C3)c1=O.O=C(O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1
• InChI: InChI=1S/C21H25N5O4.C21H23N5O2.C20H22N6O3.C19H17F3N6O4/c1-30-13-15(27)5-8-18(28)16-6-7-17-20(23-16)26(14-9-11-25(17)12-14)21(29)24-19-4-2-3-10-22-19;1-13-2-7-19(22-11-13)24-21(28)26-15-8-9-25(12-15)17-6-5-16(23-20(17)26)18(27)10-14-3-4-14;1-24-9-2-3-15(19(24)28)23-20(29)26-13-8-10-25(11-13)16-7-6-14(22-17(16)26)18(27)21-12-4-5-12;20-19(21,22)9-24-16(29)12-2-3-13-15(25-12)28(11-5-6-27(13)8-11)18(32)26-14-4-1-10(7-23-14)17(30)31/h2-4,6-7,10,14-15,27H,5,8-9,11-13H2,1H3,(H,22,24,29);2,5-7,11,14-15H,3-4,8-10,12H2,1H3,(H,22,24,28);2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,21,27)(H,23,29);1-4,7,11H,5-6,8-9H2,(H,24,29)(H,30,31)(H,23,26,32)/t14-,15+;15-;13-;11-/m0000/s1
• InChIKey: FIHWCDVGOMWKEY-WWIOORAMSA-N
• XLogP: 8.88
• TPSA: 413.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.72
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid (CID 158040675) is (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid is COC[C@H](O)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.Cc1ccc(NC(=O)N2c3nc(C(=O)CC4CC4)ccc3N3CC[C@H]2C3)nc1.Cn1cccc(NC(=O)N2c3nc(C(=O)NC4CC4)ccc3N3CC[C@H]2C3)c1=O.O=C(O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.

What is the InChIKey of (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The InChIKey is FIHWCDVGOMWKEY-WWIOORAMSA-N. The full InChI is InChI=1S/C21H25N5O4.C21H23N5O2.C20H22N6O3.C19H17F3N6O4/c1-30-13-15(27)5-8-18(28)16-6-7-17-20(23-16)26(14-9-11-25(17)12-14)21(29)24-19-4-2-3-10-22-19;1-13-2-7-19(22-11-13)24-21(28)26-15-8-9-25(12-15)17-6-5-16(23-20(17)26)18(27)10-14-3-4-14;1-24-9-2-3-15(19(24)28)23-20(29)26-13-8-10-25(11-13)16-7-6-14(22-17(16)26)18(27)21-12-4-5-12;20-19(21,22)9-24-16(29)12-2-3-13-15(25-12)28(11-5-6-27(13)8-11)18(32)26-14-4-1-10(7-23-14)17(30)31/h2-4,6-7,10,14-15,27H,5,8-9,11-13H2,1H3,(H,22,24,29);2,5-7,11,14-15H,3-4,8-10,12H2,1H3,(H,22,24,28);2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,21,27)(H,23,29);1-4,7,11H,5-6,8-9H2,(H,24,29)(H,30,31)(H,23,26,32)/t14-,15+;15-;13-;11-/m0000/s1.

What are the key properties of (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

(9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 1633.72 g/mol, XLogP of 8.88, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(2-cyclopropylacetyl)-N-(5-methyl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(4R)-4-hydroxy-5-methoxypentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).