5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole

C24H18ClF4N7O3 — CID 167422732

IUPAC5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole
SMILESCn1nnc(F)c1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-c4cnco4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H18ClF4N7O3/c1-34-22(23(27)32-33-34)14-8-31-35(10-14)17(6-7-38-24(28)29)18-5-2-13(11-36(18)37)20-15(19-9-30-12-39-19)3-4-16(25)21(20)26/h2-5,8-12,17,24H,6-7H2,1H3/t17-/m1/s1
InChIKeyOWJDMOBILATTAM-QGZVFWFLSA-N
MW563.90 g/mol
LogP4.78
Rot. Bonds9

About 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole

5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole (PubChem CID 167422732) has the molecular formula C24H18ClF4N7O3 and a molecular weight of 563.90 g/mol. Its IUPAC name is 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole
PubChem CID167422732
Molecular FormulaC24H18ClF4N7O3
Molecular Weight563.90 g/mol
Exact Mass563.11
IUPAC Name5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole
SMILESCn1nnc(F)c1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-c4cnco4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H18ClF4N7O3/c1-34-22(23(27)32-33-34)14-8-31-35(10-14)17(6-7-38-24(28)29)18-5-2-13(11-36(18)37)20-15(19-9-30-12-39-19)3-4-16(25)21(20)26/h2-5,8-12,17,24H,6-7H2,1H3/t17-/m1/s1
InChIKeyOWJDMOBILATTAM-QGZVFWFLSA-N
XLogP4.78
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.90
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole?
The IUPAC name of 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole (CID 167422732) is 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole.
What is the SMILES notation for 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole?
The canonical SMILES for 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole is Cn1nnc(F)c1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-c4cnco4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole?
The InChIKey is OWJDMOBILATTAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H18ClF4N7O3/c1-34-22(23(27)32-33-34)14-8-31-35(10-14)17(6-7-38-24(28)29)18-5-2-13(11-36(18)37)20-15(19-9-30-12-39-19)3-4-16(25)21(20)26/h2-5,8-12,17,24H,6-7H2,1H3/t17-/m1/s1.
What are the key properties of 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole?
5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole has a molecular weight of 563.90 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[6-[(1R)-3-(difluoromethoxy)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium-3-yl]-3-fluorophenyl]-1,3-oxazole is sourced from PubChem (CID 167422732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).