4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid

C31H24ClF5N7O4+ — CID 167421285

IUPAC4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cnn(C(CC(=O)N3CCCC3)c3ccc(-c4c(-[n+]5cc(C(F)(F)F)n[nH]5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F
InChIInChI=1S/C31H23ClF5N7O4/c32-21-6-8-24(43-16-26(39-40-43)31(35,36)37)28(29(21)34)18-4-7-23(44(48)15-18)25(12-27(45)41-9-1-2-10-41)42-14-19(13-38-42)17-3-5-20(30(46)47)22(33)11-17/h3-8,11,13-16,25H,1-2,9-10,12H2,(H,46,47)/p+1
InChIKeyMNFJAFFPYGLFHD-UHFFFAOYSA-O
MW689.02 g/mol
LogP5.10
Rot. Bonds8

About 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid

4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid (PubChem CID 167421285) has the molecular formula C31H24ClF5N7O4+ and a molecular weight of 689.02 g/mol. Its IUPAC name is 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid
PubChem CID167421285
Molecular FormulaC31H24ClF5N7O4+
Molecular Weight689.02 g/mol
Exact Mass688.15
IUPAC Name4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cnn(C(CC(=O)N3CCCC3)c3ccc(-c4c(-[n+]5cc(C(F)(F)F)n[nH]5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F
InChIInChI=1S/C31H23ClF5N7O4/c32-21-6-8-24(43-16-26(39-40-43)31(35,36)37)28(29(21)34)18-4-7-23(44(48)15-18)25(12-27(45)41-9-1-2-10-41)42-14-19(13-38-42)17-3-5-20(30(46)47)22(33)11-17/h3-8,11,13-16,25H,1-2,9-10,12H2,(H,46,47)/p+1
InChIKeyMNFJAFFPYGLFHD-UHFFFAOYSA-O
XLogP5.10
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid (CID 167421285) is 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2cnn(C(CC(=O)N3CCCC3)c3ccc(-c4c(-[n+]5cc(C(F)(F)F)n[nH]5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F.
What is the InChIKey of 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid?
The InChIKey is MNFJAFFPYGLFHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23ClF5N7O4/c32-21-6-8-24(43-16-26(39-40-43)31(35,36)37)28(29(21)34)18-4-7-23(44(48)15-18)25(12-27(45)41-9-1-2-10-41)42-14-19(13-38-42)17-3-5-20(30(46)47)22(33)11-17/h3-8,11,13-16,25H,1-2,9-10,12H2,(H,46,47)/p+1.
What are the key properties of 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid?
4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid has a molecular weight of 689.02 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-oxo-3-pyrrolidin-1-ylpropyl]pyrazol-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 167421285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).