2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid

C21H19FN2O5 — CID 54746532

IUPAC2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)C(O)=C(C(=O)NCC(=O)O)C(=O)C3(C)C)c(F)n1
InChIInChI=1S/C21H19FN2O5/c1-10-4-6-12(19(22)24-10)11-5-7-14-13(8-11)17(27)16(18(28)21(14,2)3)20(29)23-9-15(25)26/h4-8,27H,9H2,1-3H3,(H,23,29)(H,25,26)
InChIKeySPYFXKZLTMLPOS-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.53
Rot. Bonds4

About 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid

2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid (PubChem CID 54746532) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
PubChem CID54746532
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)C(O)=C(C(=O)NCC(=O)O)C(=O)C3(C)C)c(F)n1
InChIInChI=1S/C21H19FN2O5/c1-10-4-6-12(19(22)24-10)11-5-7-14-13(8-11)17(27)16(18(28)21(14,2)3)20(29)23-9-15(25)26/h4-8,27H,9H2,1-3H3,(H,23,29)(H,25,26)
InChIKeySPYFXKZLTMLPOS-UHFFFAOYSA-N
XLogP2.53
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
CID 67099740
2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
CID 71091196
6-chloro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;6-fluoro-1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)naphthalene-2-carboxamide;1-hydroxy-4,4-dimethyl-3-oxo-N-(2-oxopropyl)-6-(trifluoromethyl)naphthalene-2-carboxamide
CID 91395410
2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
CID 68808922
2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
CID 163919401
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid
CID 54740900
2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
CID 163912134
2-[[5-(5-hydroxy-2-methylphenyl)-3-methylpyridine-2-carbonyl]amino]acetic acid
CID 135294717
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810274
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid (CID 54746532) is 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid is Cc1ccc(-c2ccc3c(c2)C(O)=C(C(=O)NCC(=O)O)C(=O)C3(C)C)c(F)n1.
What is the InChIKey of 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is SPYFXKZLTMLPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-10-4-6-12(19(22)24-10)11-5-7-14-13(8-11)17(27)16(18(28)21(14,2)3)20(29)23-9-15(25)26/h4-8,27H,9H2,1-3H3,(H,23,29)(H,25,26).
What are the key properties of 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid?
2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 398.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 54746532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).