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

C26H22ClF3N2O5 — CID 134262045

IUPAC4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid
SMILESC[C@@H]1C[C@H]1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18-/m1/s1
InChIKeyCSPPCSXVVGHDSO-RPVQJOFSSA-N
MW534.92 g/mol
LogP5.85
Rot. Bonds9

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

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid (PubChem CID 134262045) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid
PubChem CID134262045
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid
SMILESC[C@@H]1C[C@H]1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18-/m1/s1
InChIKeyCSPPCSXVVGHDSO-RPVQJOFSSA-N
XLogP5.85
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid (CID 134262045) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid is C[C@@H]1C[C@H]1C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-].
What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid?
The InChIKey is CSPPCSXVVGHDSO-RPVQJOFSSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid has a molecular weight of 534.92 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[(1S,2R)-2-methylcyclopropyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).