2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

C22H24FN3O4 — CID 137447770

IUPAC2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(F)ccc1C(C)C
InChIInChI=1S/C22H24FN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29)
InChIKeyIOWGQZGZCLDTME-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.39
Rot. Bonds7

About 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid

2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 137447770) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID137447770
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(F)ccc1C(C)C
InChIInChI=1S/C22H24FN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29)
InChIKeyIOWGQZGZCLDTME-UHFFFAOYSA-N
XLogP3.39
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3S)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126444036
Tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 121245916
2-[4-(2-Cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 121245979
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
2-[1-[4-(3-Fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
CID 147173187
(3-{1-[(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl}-1H-pyrazol-1-yl)acetic acid
CID 119069597
2-[3-[(3R)-1-[2-(4-fluoro-2-methylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126444037
2-(2-Fluorophenyl)-2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]acetic acid
CID 136550394
2-(4-Fluorophenyl)-2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]acetic acid
CID 138003833
2-(2,4-Difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid
CID 155956985
2-Fluoro-4-[2-[[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-methylamino]-2-oxoethyl]benzoic acid
CID 166284699
5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166304908

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 137447770) is 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is COc1cn(C(Cc2ccn(C)n2)C(=O)O)c(=O)cc1-c1cc(F)ccc1C(C)C.
What is the InChIKey of 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is IOWGQZGZCLDTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)16-6-5-14(23)9-17(16)18-11-21(27)26(12-20(18)30-4)19(22(28)29)10-15-7-8-25(3)24-15/h5-9,11-13,19H,10H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid?
2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 413.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 137447770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).