3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid

C27H22FN3O4 — CID 66799504

IUPAC3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid
SMILESNC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(-c2ccccc2NCCC(=O)O)n1
InChIInChI=1S/C27H22FN3O4/c28-19-7-11-21(12-8-19)35-20-9-5-17(6-10-20)18-15-24(31-25(16-18)27(29)34)22-3-1-2-4-23(22)30-14-13-26(32)33/h1-12,15-16,30H,13-14H2,(H2,29,34)(H,32,33)
InChIKeyOMTIKWWPETZDOK-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.33
Rot. Bonds9

About 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid

3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid (PubChem CID 66799504) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid
PubChem CID66799504
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid
SMILESNC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(-c2ccccc2NCCC(=O)O)n1
InChIInChI=1S/C27H22FN3O4/c28-19-7-11-21(12-8-19)35-20-9-5-17(6-10-20)18-15-24(31-25(16-18)27(29)34)22-3-1-2-4-23(22)30-14-13-26(32)33/h1-12,15-16,30H,13-14H2,(H2,29,34)(H,32,33)
InChIKeyOMTIKWWPETZDOK-UHFFFAOYSA-N
XLogP5.33
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1S)-1,2-dihydroxyethyl]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56943193
4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66806391
4-(N-(2-amino-2-oxoethyl)anilino)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799553
6-[4-(4-fluorophenoxy)phenyl]-4-(pyrimidin-2-ylmethylamino)pyridine-2-carboxamide
CID 56943461
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799580
4-[(2R)-2,3-dihydroxypropyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799547
6-[4-(4-fluorophenoxy)phenyl]-4-[[2-(2-oxoimidazolidin-1-yl)ethylamino]methyl]pyridine-2-carboxamide
CID 56943523
6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanoic acid
CID 82090396

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid?
The IUPAC name of 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid (CID 66799504) is 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid is NC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(-c2ccccc2NCCC(=O)O)n1.
What is the InChIKey of 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid?
The InChIKey is OMTIKWWPETZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c28-19-7-11-21(12-8-19)35-20-9-5-17(6-10-20)18-15-24(31-25(16-18)27(29)34)22-3-1-2-4-23(22)30-14-13-26(32)33/h1-12,15-16,30H,13-14H2,(H2,29,34)(H,32,33).
What are the key properties of 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid?
3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid has a molecular weight of 471.49 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-carbamoyl-4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]anilino]propanoic acid is sourced from PubChem (CID 66799504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).