5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid

C20H25FN4O4 — CID 135103154

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCC(N4CCN(C)CC4)C3)c2C(=O)O)ccc1F
InChIInChI=1S/C20H25FN4O4/c1-23-7-9-24(10-8-23)14-5-6-25(12-14)19-17(20(26)27)18(29-22-19)13-3-4-15(21)16(11-13)28-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,26,27)
InChIKeyISNVKBMQPIAANV-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.01
Rot. Bonds5

About 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 135103154) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID135103154
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCC(N4CCN(C)CC4)C3)c2C(=O)O)ccc1F
InChIInChI=1S/C20H25FN4O4/c1-23-7-9-24(10-8-23)14-5-6-25(12-14)19-17(20(26)27)18(29-22-19)13-3-4-15(21)16(11-13)28-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,26,27)
InChIKeyISNVKBMQPIAANV-UHFFFAOYSA-N
XLogP2.01
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid (CID 135103154) is 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N3CCC(N4CCN(C)CC4)C3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is ISNVKBMQPIAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-23-7-9-24(10-8-23)14-5-6-25(12-14)19-17(20(26)27)18(29-22-19)13-3-4-15(21)16(11-13)28-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,26,27).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135103154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).