5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C24H20ClF5N9O2+ — CID 170423472

IUPAC5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCc1nncn1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-[n+]4cc(C(F)F)n[nH]4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H19ClF5N9O2/c1-13-33-31-12-36(13)15-8-32-37(10-15)18(6-7-41-24(29)30)19-4-2-14(9-39(19)40)21-20(5-3-16(25)22(21)26)38-11-17(23(27)28)34-35-38/h2-5,8-12,18,23-24H,6-7H2,1H3/p+1/t18-/m1/s1
InChIKeyJAPXGSIXEKVWFC-GOSISDBHSA-O
MW596.93 g/mol
LogP4.02
Rot. Bonds10

About 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 170423472) has the molecular formula C24H20ClF5N9O2+ and a molecular weight of 596.93 g/mol. Its IUPAC name is 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID170423472
Molecular FormulaC24H20ClF5N9O2+
Molecular Weight596.93 g/mol
Exact Mass596.13
IUPAC Name5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCc1nncn1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-[n+]4cc(C(F)F)n[nH]4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H19ClF5N9O2/c1-13-33-31-12-36(13)15-8-32-37(10-15)18(6-7-41-24(29)30)19-4-2-14(9-39(19)40)21-20(5-3-16(25)22(21)26)38-11-17(23(27)28)34-35-38/h2-5,8-12,18,23-24H,6-7H2,1H3/p+1/t18-/m1/s1
InChIKeyJAPXGSIXEKVWFC-GOSISDBHSA-O
XLogP4.02
TPSA117.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.93
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 170423472) is 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is Cc1nncn1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-[n+]4cc(C(F)F)n[nH]4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is JAPXGSIXEKVWFC-GOSISDBHSA-O. The full InChI is InChI=1S/C24H19ClF5N9O2/c1-13-33-31-12-36(13)15-8-32-37(10-15)18(6-7-41-24(29)30)19-4-2-14(9-39(19)40)21-20(5-3-16(25)22(21)26)38-11-17(23(27)28)34-35-38/h2-5,8-12,18,23-24H,6-7H2,1H3/p+1/t18-/m1/s1.
What are the key properties of 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 596.93 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-[4-(difluoromethyl)-2H-triazol-1-ium-1-yl]-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyl-1,2,4-triazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 170423472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).