4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid

C25H19ClF4N2O4 — CID 134261841

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
InChIInChI=1S/C25H19ClF4N2O4/c26-18-7-6-16(23(29)30)21(22(18)28)13-3-8-20(32(36)11-13)17(9-12-1-2-12)24(33)31-14-4-5-15(25(34)35)19(27)10-14/h3-8,10-12,17,23H,1-2,9H2,(H,31,33)(H,34,35)
InChIKeyJJPLFMNEWVLCNA-UHFFFAOYSA-N
MW522.88 g/mol
LogP6.08
Rot. Bonds8

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (PubChem CID 134261841) has the molecular formula C25H19ClF4N2O4 and a molecular weight of 522.88 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
PubChem CID134261841
Molecular FormulaC25H19ClF4N2O4
Molecular Weight522.88 g/mol
Exact Mass522.10
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
InChIInChI=1S/C25H19ClF4N2O4/c26-18-7-6-16(23(29)30)21(22(18)28)13-3-8-20(32(36)11-13)17(9-12-1-2-12)24(33)31-14-4-5-15(25(34)35)19(27)10-14/h3-8,10-12,17,23H,1-2,9H2,(H,31,33)(H,34,35)
InChIKeyJJPLFMNEWVLCNA-UHFFFAOYSA-N
XLogP6.08
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (CID 134261841) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?
The InChIKey is JJPLFMNEWVLCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O4/c26-18-7-6-16(23(29)30)21(22(18)28)13-3-8-20(32(36)11-13)17(9-12-1-2-12)24(33)31-14-4-5-15(25(34)35)19(27)10-14/h3-8,10-12,17,23H,1-2,9H2,(H,31,33)(H,34,35).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 522.88 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 134261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).