2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H22F2N2O5 — CID 118113194

IUPAC2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C3=CCC(F)(F)CC3)cc2)C1=O
InChIInChI=1S/C21H22F2N2O5/c22-21(23)8-5-15(6-9-21)14-3-1-13(2-4-14)12-25-10-7-16(26)18(20(25)30)19(29)24-11-17(27)28/h1-5,26H,6-12H2,(H,24,29)(H,27,28)
InChIKeyMUAGGSCDIYUQAG-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.63
Rot. Bonds6

About 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118113194) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118113194
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C3=CCC(F)(F)CC3)cc2)C1=O
InChIInChI=1S/C21H22F2N2O5/c22-21(23)8-5-15(6-9-21)14-3-1-13(2-4-14)12-25-10-7-16(26)18(20(25)30)19(29)24-11-17(27)28/h1-5,26H,6-12H2,(H,24,29)(H,27,28)
InChIKeyMUAGGSCDIYUQAG-UHFFFAOYSA-N
XLogP2.63
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic 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

2-[[1-Benzyl-5-(benzylcarbamoyl)-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238046
N-[(4-hydroxy-2-oxo-1-(phenylmethyl)-5-{[(phenylmethyl)amino]carbonyl}-1,2-dihydro-3-pyridinyl)carbonyl]glycine
CID 58238067
2-[[6-(Cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747815
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonyl]amino]acetic acid
CID 118978308
2-[[4-Hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]acetic acid
CID 118978321
2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978339
2-[(1-Benzyl-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]acetic acid
CID 54749083
2-[[4-Hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113294
2-[[4-Hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118176775
2-[[8-Hydroxy-6-oxo-5-[(4-phenylphenyl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176780
2-[[4-Hydroxy-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176782
2-[[4-Hydroxy-2-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176787

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118113194) is 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(C3=CCC(F)(F)CC3)cc2)C1=O.
What is the InChIKey of 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is MUAGGSCDIYUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c22-21(23)8-5-15(6-9-21)14-3-1-13(2-4-14)12-25-10-7-16(26)18(20(25)30)19(29)24-11-17(27)28/h1-5,26H,6-12H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 420.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).