5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid

C22H15F6N5O3S — CID 59354686

About 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354686) has the molecular formula C22H15F6N5O3S and a molecular weight of 543.45 g/mol. Its IUPAC name is 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 59354686
• Molecular Formula: C22H15F6N5O3S
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.08
• IUPAC Name: 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid
• SMILES: COc1cc(Nc2ncc(-c3ccc(C(=O)O)s3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H15F6N5O3S/c1-10-5-17(22(26,27)28)32-33(10)18-14(15-3-4-16(37-15)19(34)35)9-29-20(31-18)30-12-6-11(21(23,24)25)7-13(8-12)36-2/h3-9H,1-2H3,(H,34,35)(H,29,30,31)
• InChIKey: RPRPKIPQAUTRNH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354686) is 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid is COc1cc(Nc2ncc(-c3ccc(C(=O)O)s3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?

The InChIKey is RPRPKIPQAUTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O3S/c1-10-5-17(22(26,27)28)32-33(10)18-14(15-3-4-16(37-15)19(34)35)9-29-20(31-18)30-12-6-11(21(23,24)25)7-13(8-12)36-2/h3-9H,1-2H3,(H,34,35)(H,29,30,31).

What are the key properties of 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid?

5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 543.45 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).