5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium

C24H22ClF4N9O2 — CID 167422820

IUPAC5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium
SMILES[2H]C([2H])([2H])OC([2H])([2H])C[C@@H](c1ccc(-c2c(N3C=C(C(F)(F)F)NN3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ncnn2C)cn1
InChIInChI=1S/C24H22ClF4N9O2/c1-35-23(30-13-32-35)15-9-31-36(10-15)17(7-8-40-2)18-5-3-14(11-38(18)39)21-19(6-4-16(25)22(21)26)37-12-20(33-34-37)24(27,28)29/h3-6,9-13,17,33-34H,7-8H2,1-2H3/t17-/m0/s1/i2D3,8D2
InChIKeyXXWDANYRENNTKQ-FSMZSAFESA-N
MW584.98 g/mol
LogP3.63
Rot. Bonds9

About 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium (PubChem CID 167422820) has the molecular formula C24H22ClF4N9O2 and a molecular weight of 584.98 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium
PubChem CID167422820
Molecular FormulaC24H22ClF4N9O2
Molecular Weight584.98 g/mol
Exact Mass584.18
IUPAC Name5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium
SMILES[2H]C([2H])([2H])OC([2H])([2H])C[C@@H](c1ccc(-c2c(N3C=C(C(F)(F)F)NN3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ncnn2C)cn1
InChIInChI=1S/C24H22ClF4N9O2/c1-35-23(30-13-32-35)15-9-31-36(10-15)17(7-8-40-2)18-5-3-14(11-38(18)39)21-19(6-4-16(25)22(21)26)37-12-20(33-34-37)24(27,28)29/h3-6,9-13,17,33-34H,7-8H2,1-2H3/t17-/m0/s1/i2D3,8D2
InChIKeyXXWDANYRENNTKQ-FSMZSAFESA-N
XLogP3.63
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.98
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium (CID 167422820) is 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium is [2H]C([2H])([2H])OC([2H])([2H])C[C@@H](c1ccc(-c2c(N3C=C(C(F)(F)F)NN3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ncnn2C)cn1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium?
The InChIKey is XXWDANYRENNTKQ-FSMZSAFESA-N. The full InChI is InChI=1S/C24H22ClF4N9O2/c1-35-23(30-13-32-35)15-9-31-36(10-15)17(7-8-40-2)18-5-3-14(11-38(18)39)21-19(6-4-16(25)22(21)26)37-12-20(33-34-37)24(27,28)29/h3-6,9-13,17,33-34H,7-8H2,1-2H3/t17-/m0/s1/i2D3,8D2.
What are the key properties of 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium has a molecular weight of 584.98 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-2-[(1S)-3,3-dideuterio-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trideuteriomethoxy)propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).