4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C21H17FN6O4S — CID 91581486

About 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 91581486) has the molecular formula C21H17FN6O4S and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 91581486
• Molecular Formula: C21H17FN6O4S
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.10
• IUPAC Name: 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3csc(C(=O)O)c3)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C21H17FN6O4S/c1-11-4-12(2-3-14(11)22)7-23-18(29)15-6-16(28-21(27-15)25-10-26-28)19(30)24-8-13-5-17(20(31)32)33-9-13/h2-6,9-10H,7-8H2,1H3,(H,23,29)(H,24,30)(H,31,32)
• InChIKey: JMZDJILYZDKPMR-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 91581486) is 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3csc(C(=O)O)c3)n3ncnc3n2)ccc1F.

What is the InChIKey of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is JMZDJILYZDKPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4S/c1-11-4-12(2-3-14(11)22)7-23-18(29)15-6-16(28-21(27-15)25-10-26-28)19(30)24-8-13-5-17(20(31)32)33-9-13/h2-6,9-10H,7-8H2,1H3,(H,23,29)(H,24,30)(H,31,32).

What are the key properties of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 468.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).