4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C21H15ClF2N2O4 — CID 11502930

IUPAC4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClF2N2O4/c1-11(12-2-4-13(5-3-12)21(28)29)26-19(27)18-6-14(22)10-25-20(18)30-17-8-15(23)7-16(24)9-17/h2-11H,1H3,(H,26,27)(H,28,29)/t11-/m0/s1
InChIKeyDFIPXHHBUZAAEU-NSHDSACASA-N
MW432.81 g/mol
LogP4.99
Rot. Bonds6

About 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 11502930) has the molecular formula C21H15ClF2N2O4 and a molecular weight of 432.81 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID11502930
Molecular FormulaC21H15ClF2N2O4
Molecular Weight432.81 g/mol
Exact Mass432.07
IUPAC Name4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15ClF2N2O4/c1-11(12-2-4-13(5-3-12)21(28)29)26-19(27)18-6-14(22)10-25-20(18)30-17-8-15(23)7-16(24)9-17/h2-11H,1H3,(H,26,27)(H,28,29)/t11-/m0/s1
InChIKeyDFIPXHHBUZAAEU-NSHDSACASA-N
XLogP4.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 11502930) is 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is DFIPXHHBUZAAEU-NSHDSACASA-N. The full InChI is InChI=1S/C21H15ClF2N2O4/c1-11(12-2-4-13(5-3-12)21(28)29)26-19(27)18-6-14(22)10-25-20(18)30-17-8-15(23)7-16(24)9-17/h2-11H,1H3,(H,26,27)(H,28,29)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 432.81 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(3,5-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11502930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).