3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C28H22ClF2N3O3 — CID 71060033

IUPAC3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cc(F)cc(F)c3)cc2)cn1
InChIInChI=1S/C28H22ClF2N3O3/c29-21-5-1-18(15-33-24-6-2-17(3-7-24)20-11-22(30)14-23(31)12-20)25(13-21)19-4-8-26(34-16-19)28(37)32-10-9-27(35)36/h1-8,11-14,16,33H,9-10,15H2,(H,32,37)(H,35,36)
InChIKeyHIFUFEAVSBKYHS-UHFFFAOYSA-N
MW521.95 g/mol
LogP6.16
Rot. Bonds9

About 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060033) has the molecular formula C28H22ClF2N3O3 and a molecular weight of 521.95 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060033
Molecular FormulaC28H22ClF2N3O3
Molecular Weight521.95 g/mol
Exact Mass521.13
IUPAC Name3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cc(F)cc(F)c3)cc2)cn1
InChIInChI=1S/C28H22ClF2N3O3/c29-21-5-1-18(15-33-24-6-2-17(3-7-24)20-11-22(30)14-23(31)12-20)25(13-21)19-4-8-26(34-16-19)28(37)32-10-9-27(35)36/h1-8,11-14,16,33H,9-10,15H2,(H,32,37)(H,35,36)
InChIKeyHIFUFEAVSBKYHS-UHFFFAOYSA-N
XLogP6.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060033) is 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cc(F)cc(F)c3)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is HIFUFEAVSBKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O3/c29-21-5-1-18(15-33-24-6-2-17(3-7-24)20-11-22(30)14-23(31)12-20)25(13-21)19-4-8-26(34-16-19)28(37)32-10-9-27(35)36/h1-8,11-14,16,33H,9-10,15H2,(H,32,37)(H,35,36).
What are the key properties of 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 521.95 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).