4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

C26H22ClF3N2O4 — CID 134261987

IUPAC4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
SMILESCC1CC1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/m1/s1
InChIKeyKNUYTWQBCBAZFL-NSRCDFIJSA-N
MW518.92 g/mol
LogP6.18
Rot. Bonds8

About 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (PubChem CID 134261987) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
PubChem CID134261987
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
SMILESCC1CC1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/m1/s1
InChIKeyKNUYTWQBCBAZFL-NSRCDFIJSA-N
XLogP6.18
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 56.18
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'}

Analyze 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (CID 134261987) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is CC1CC1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)c[n+]1[O-].
What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The InChIKey is KNUYTWQBCBAZFL-NSRCDFIJSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid has a molecular weight of 518.92 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).