4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid

C26H20ClF2N3O3 — CID 175208833

IUPAC4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC[C@H](Cc2ccccc2)n2ncc(-c3c(F)ccc(Cl)c3F)cc2=O)cc1
InChIInChI=1S/C26H20ClF2N3O3/c27-21-10-11-22(28)24(25(21)29)18-13-23(33)32(31-14-18)20(12-16-4-2-1-3-5-16)15-30-19-8-6-17(7-9-19)26(34)35/h1-11,13-14,20,30H,12,15H2,(H,34,35)/t20-/m0/s1
InChIKeyCMFYAFDXCXTGPF-FQEVSTJZSA-N
MW495.91 g/mol
LogP5.44
Rot. Bonds8

About 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid

4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid (PubChem CID 175208833) has the molecular formula C26H20ClF2N3O3 and a molecular weight of 495.91 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid
PubChem CID175208833
Molecular FormulaC26H20ClF2N3O3
Molecular Weight495.91 g/mol
Exact Mass495.12
IUPAC Name4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC[C@H](Cc2ccccc2)n2ncc(-c3c(F)ccc(Cl)c3F)cc2=O)cc1
InChIInChI=1S/C26H20ClF2N3O3/c27-21-10-11-22(28)24(25(21)29)18-13-23(33)32(31-14-18)20(12-16-4-2-1-3-5-16)15-30-19-8-6-17(7-9-19)26(34)35/h1-11,13-14,20,30H,12,15H2,(H,34,35)/t20-/m0/s1
InChIKeyCMFYAFDXCXTGPF-FQEVSTJZSA-N
XLogP5.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.91
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid
CID 160910133
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-6-methyl-2-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 118542469
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
CID 175375596
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 118542471
2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide
CID 130210411
4-[[2-[4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 135289000
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
4-[[(2S)-2-[[2-[5-chloro-2-(1H-imidazol-2-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropyl]amino]benzoic acid
CID 175395580
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175348412

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid (CID 175208833) is 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid is O=C(O)c1ccc(NC[C@H](Cc2ccccc2)n2ncc(-c3c(F)ccc(Cl)c3F)cc2=O)cc1.
What is the InChIKey of 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid?
The InChIKey is CMFYAFDXCXTGPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20ClF2N3O3/c27-21-10-11-22(28)24(25(21)29)18-13-23(33)32(31-14-18)20(12-16-4-2-1-3-5-16)15-30-19-8-6-17(7-9-19)26(34)35/h1-11,13-14,20,30H,12,15H2,(H,34,35)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid?
4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid has a molecular weight of 495.91 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyridazin-1-yl]-3-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 175208833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).