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

C22H16F4N6O3 — CID 59353373

IUPAC5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(F)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C22H16F4N6O3/c1-11-3-18(22(24,25)26)31-32(11)19-17(12-4-13(20(33)34)9-27-8-12)10-28-21(30-19)29-15-5-14(23)6-16(7-15)35-2/h3-10H,1-2H3,(H,33,34)(H,28,29,30)
InChIKeySFHMMMOVANUYAU-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.64
Rot. Bonds6

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

5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353373) has the molecular formula C22H16F4N6O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353373
Molecular FormulaC22H16F4N6O3
Molecular Weight488.40 g/mol
Exact Mass488.12
IUPAC Name5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(F)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C22H16F4N6O3/c1-11-3-18(22(24,25)26)31-32(11)19-17(12-4-13(20(33)34)9-27-8-12)10-28-21(30-19)29-15-5-14(23)6-16(7-15)35-2/h3-10H,1-2H3,(H,33,34)(H,28,29,30)
InChIKeySFHMMMOVANUYAU-UHFFFAOYSA-N
XLogP4.64
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.64
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353373) is 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(F)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1.
What is the InChIKey of 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is SFHMMMOVANUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3/c1-11-3-18(22(24,25)26)31-32(11)19-17(12-4-13(20(33)34)9-27-8-12)10-28-21(30-19)29-15-5-14(23)6-16(7-15)35-2/h3-10H,1-2H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 488.40 g/mol, XLogP of 4.64, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).