(9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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

C81H87F9N22O13 — CID 158515497

About (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 158515497) has the molecular formula C81H87F9N22O13 and a molecular weight of 1747.71 g/mol. Its IUPAC name is (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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: 158515497
• Molecular Formula: C81H87F9N22O13
• Molecular Weight: 1747.71 g/mol
• Exact Mass: 1746.67
• IUPAC Name: (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccon1)[C@H]1CCN2C1)C(F)(F)F.N[C@@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(C[C@@H](CCO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H26N6O5.C21H22F3N5O3.C20H21F3N6O2.C18H18F3N5O3/c29-11-15(30)12-33-16-5-7-23-19(9-16)26-22(32)28-14-6-8-27(10-14)18-4-3-17(25-20(18)28)21(31)24-13-1-2-13;22-21(23,24)13(7-10-30)11-17(31)15-4-5-16-19(26-15)29(14-6-9-28(16)12-14)20(32)27-18-3-1-2-8-25-18;21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;1-10(18(19,20)21)8-14(27)12-2-3-13-16(22-12)26(11-4-6-25(13)9-11)17(28)23-15-5-7-29-24-15/h3-5,7,9,13-15,29-30H,1-2,6,8,10-12H2,(H,24,31)(H,23,26,32);1-5,8,13-14,30H,6-7,9-12H2,(H,25,27,32);1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,23,24,28)/t14-,15-;13-,14+;12-,16-;10-,11-/m0100/s1
• InChIKey: HLOPONNSRIBOSK-DRGFSHBHSA-N
• XLogP: 10.40
• TPSA: 434.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.71
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 158515497) is (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccon1)[C@H]1CCN2C1)C(F)(F)F.N[C@@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(C[C@@H](CCO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NC1CC1)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@@H](O)CO)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 HLOPONNSRIBOSK-DRGFSHBHSA-N. The full InChI is InChI=1S/C22H26N6O5.C21H22F3N5O3.C20H21F3N6O2.C18H18F3N5O3/c29-11-15(30)12-33-16-5-7-23-19(9-16)26-22(32)28-14-6-8-27(10-14)18-4-3-17(25-20(18)28)21(31)24-13-1-2-13;22-21(23,24)13(7-10-30)11-17(31)15-4-5-16-19(26-15)29(14-6-9-28(16)12-14)20(32)27-18-3-1-2-8-25-18;21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;1-10(18(19,20)21)8-14(27)12-2-3-13-16(22-12)26(11-4-6-25(13)9-11)17(28)23-15-5-7-29-24-15/h3-5,7,9,13-15,29-30H,1-2,6,8,10-12H2,(H,24,31)(H,23,26,32);1-5,8,13-14,30H,6-7,9-12H2,(H,25,27,32);1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,23,24,28)/t14-,15-;13-,14+;12-,16-;10-,11-/m0100/s1.

What are the key properties of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 1747.71 g/mol, XLogP of 10.40, 22 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-cyclopropyl-8-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-5-[(3R)-5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1,2-oxazol-3-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 158515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).