2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C22H16ClF4N3O5 — CID 42597644

IUPAC2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)c[n+]1[O-])c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C22H16ClF4N3O5/c1-11(2)30(20(31)16-6-5-12(23)10-29(16)34)17-9-15(24)18(8-13(17)21(32)33)35-19-14(22(25,26)27)4-3-7-28-19/h3-11H,1-2H3,(H,32,33)
InChIKeyBCQRXLYRMQDBLM-UHFFFAOYSA-N
MW513.83 g/mol
LogP5.07
Rot. Bonds6

About 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42597644) has the molecular formula C22H16ClF4N3O5 and a molecular weight of 513.83 g/mol. Its IUPAC name is 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID42597644
Molecular FormulaC22H16ClF4N3O5
Molecular Weight513.83 g/mol
Exact Mass513.07
IUPAC Name2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)c[n+]1[O-])c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C22H16ClF4N3O5/c1-11(2)30(20(31)16-6-5-12(23)10-29(16)34)17-9-15(24)18(8-13(17)21(32)33)35-19-14(22(25,26)27)4-3-7-28-19/h3-11H,1-2H3,(H,32,33)
InChIKeyBCQRXLYRMQDBLM-UHFFFAOYSA-N
XLogP5.07
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42597644) is 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)c[n+]1[O-])c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is BCQRXLYRMQDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O5/c1-11(2)30(20(31)16-6-5-12(23)10-29(16)34)17-9-15(24)18(8-13(17)21(32)33)35-19-14(22(25,26)27)4-3-7-28-19/h3-11H,1-2H3,(H,32,33).
What are the key properties of 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 513.83 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-oxidopyridin-1-ium-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42597644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).