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

C22H16ClN3O4 — CID 11618662

IUPAC4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16ClN3O4/c1-13(15-5-7-16(8-6-15)22(28)29)26-20(27)19-10-17(23)12-25-21(19)30-18-4-2-3-14(9-18)11-24/h2-10,12-13H,1H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyQEJPFCHVBBYBQL-ZDUSSCGKSA-N
MW421.84 g/mol
LogP4.59
Rot. Bonds6

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

4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 11618662) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID11618662
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16ClN3O4/c1-13(15-5-7-16(8-6-15)22(28)29)26-20(27)19-10-17(23)12-25-21(19)30-18-4-2-3-14(9-18)11-24/h2-10,12-13H,1H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyQEJPFCHVBBYBQL-ZDUSSCGKSA-N
XLogP4.59
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 11618662) is 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QEJPFCHVBBYBQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-13(15-5-7-16(8-6-15)22(28)29)26-20(27)19-10-17(23)12-25-21(19)30-18-4-2-3-14(9-18)11-24/h2-10,12-13H,1H3,(H,26,27)(H,28,29)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 421.84 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(3-cyanophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11618662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).