5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid

C20H13F4N5O3S — CID 59354147

IUPAC5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCOc1cc(F)cc(Nc2ncc(-c3ccc(C(=O)O)s3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C20H13F4N5O3S/c1-32-12-7-10(21)6-11(8-12)26-19-25-9-13(14-2-3-15(33-14)18(30)31)17(27-19)29-5-4-16(28-29)20(22,23)24/h2-9H,1H3,(H,30,31)(H,25,26,27)
InChIKeyHXRLLOFGMDDZAR-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.00
Rot. Bonds6

About 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354147) has the molecular formula C20H13F4N5O3S and a molecular weight of 479.42 g/mol. Its IUPAC name is 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59354147
Molecular FormulaC20H13F4N5O3S
Molecular Weight479.42 g/mol
Exact Mass479.07
IUPAC Name5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCOc1cc(F)cc(Nc2ncc(-c3ccc(C(=O)O)s3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C20H13F4N5O3S/c1-32-12-7-10(21)6-11(8-12)26-19-25-9-13(14-2-3-15(33-14)18(30)31)17(27-19)29-5-4-16(28-29)20(22,23)24/h2-9H,1H3,(H,30,31)(H,25,26,27)
InChIKeyHXRLLOFGMDDZAR-UHFFFAOYSA-N
XLogP5.00
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354147) is 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid is COc1cc(F)cc(Nc2ncc(-c3ccc(C(=O)O)s3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is HXRLLOFGMDDZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O3S/c1-32-12-7-10(21)6-11(8-12)26-19-25-9-13(14-2-3-15(33-14)18(30)31)17(27-19)29-5-4-16(28-29)20(22,23)24/h2-9H,1H3,(H,30,31)(H,25,26,27).
What are the key properties of 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 479.42 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).