(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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

C63H64F9N19O10 — CID 158843342

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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 158843342) has the molecular formula C63H64F9N19O10 and a molecular weight of 1418.31 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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: 158843342
• Molecular Formula: C63H64F9N19O10
• Molecular Weight: 1418.31 g/mol
• Exact Mass: 1417.49
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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)Nc1cc(-c3cn[nH]n3)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CC[N+]2([O-])C1
• InChI: InChI=1S/C23H26F3N5O5.C22H21F3N8O2.C18H17F3N6O3/c1-13-8-17(18(34)2-5-23(24,25)26)28-21-20(13)30-7-4-14(10-30)31(21)22(35)29-19-9-16(3-6-27-19)36-12-15(33)11-32;1-12(22(23,24)25)8-18(34)15-2-3-17-20(28-15)33(14-5-7-32(17)11-14)21(35)29-19-9-13(4-6-26-19)16-10-27-31-30-16;19-18(20,21)10-23-16(28)12-4-5-13-15(24-12)26(11-6-8-27(13,30)9-11)17(29)25-14-3-1-2-7-22-14/h3,6,8-9,14-15,32-33H,2,4-5,7,10-12H2,1H3,(H,27,29,35);2-4,6,9-10,12,14H,5,7-8,11H2,1H3,(H,26,29,35)(H,27,30,31);1-5,7,11H,6,8-10H2,(H,23,28)(H,22,25,29)/t14-,15+;12-,14-;11-,27?/m000/s1
• InChIKey: IYNHPCWSMBXLNM-PKIBGEPQSA-N
• XLogP: 8.73
• TPSA: 358.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.31
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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 158843342) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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)Nc1cc(-c3cn[nH]n3)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1.O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CC[N+]2([O-])C1.

What is the InChIKey of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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 IYNHPCWSMBXLNM-PKIBGEPQSA-N. The full InChI is InChI=1S/C23H26F3N5O5.C22H21F3N8O2.C18H17F3N6O3/c1-13-8-17(18(34)2-5-23(24,25)26)28-21-20(13)30-7-4-14(10-30)31(21)22(35)29-19-9-16(3-6-27-19)36-12-15(33)11-32;1-12(22(23,24)25)8-18(34)15-2-3-17-20(28-15)33(14-5-7-32(17)11-14)21(35)29-19-9-13(4-6-26-19)16-10-27-31-30-16;19-18(20,21)10-23-16(28)12-4-5-13-15(24-12)26(11-6-8-27(13,30)9-11)17(29)25-14-3-1-2-7-22-14/h3,6,8-9,14-15,32-33H,2,4-5,7,10-12H2,1H3,(H,27,29,35);2-4,6,9-10,12,14H,5,7-8,11H2,1H3,(H,26,29,35)(H,27,30,31);1-5,7,11H,6,8-10H2,(H,23,28)(H,22,25,29)/t14-,15+;12-,14-;11-,27?/m000/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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 1418.31 g/mol, XLogP of 8.73, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-1-oxido-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-6,8-diaza-1-azoniatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[4-(2H-triazol-4-yl)-2-pyridinyl]-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 158843342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).