3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid

C31H28FN3O3 — CID 86674278

IUPAC3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESC=C(C)c1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1
InChIInChI=1S/C31H28FN3O3/c1-20(2)23-3-4-24(18-34-27-12-7-22(8-13-27)21-5-10-26(32)11-6-21)28(17-23)25-9-14-29(35-19-25)31(38)33-16-15-30(36)37/h3-14,17,19,34H,1,15-16,18H2,2H3,(H,33,38)(H,36,37)
InChIKeyURJGQVILRLRRCS-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.40
Rot. Bonds10

About 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 86674278) has the molecular formula C31H28FN3O3 and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID86674278
Molecular FormulaC31H28FN3O3
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC Name3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESC=C(C)c1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1
InChIInChI=1S/C31H28FN3O3/c1-20(2)23-3-4-24(18-34-27-12-7-22(8-13-27)21-5-10-26(32)11-6-21)28(17-23)25-9-14-29(35-19-25)31(38)33-16-15-30(36)37/h3-14,17,19,34H,1,15-16,18H2,2H3,(H,33,38)(H,36,37)
InChIKeyURJGQVILRLRRCS-UHFFFAOYSA-N
XLogP6.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 86674278) is 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid is C=C(C)c1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)c(-c2ccc(C(=O)NCCC(=O)O)nc2)c1.
What is the InChIKey of 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is URJGQVILRLRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3/c1-20(2)23-3-4-24(18-34-27-12-7-22(8-13-27)21-5-10-26(32)11-6-21)28(17-23)25-9-14-29(35-19-25)31(38)33-16-15-30(36)37/h3-14,17,19,34H,1,15-16,18H2,2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 509.58 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(4-fluorophenyl)anilino]methyl]-5-prop-1-en-2-ylphenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).