3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C28H22ClFN4O4S — CID 24936671

About 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936671) has the molecular formula C28H22ClFN4O4S and a molecular weight of 565.03 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 24936671
• Molecular Formula: C28H22ClFN4O4S
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.10
• IUPAC Name: 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
• SMILES: COCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O
• InChI: InChI=1S/C28H22ClFN4O4S/c1-16(15-38-2)34(27(35)20-9-8-19(29)12-21(20)30)23-14-24(39-26(23)28(36)37)18-6-4-17(5-7-18)22-13-25-31-10-3-11-33(25)32-22/h3-14,16H,15H2,1-2H3,(H,36,37)
• InChIKey: ZLPKIJAZRMYWSF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936671) is 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is COCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cc4ncccn4n3)cc2)sc1C(=O)O.

What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The InChIKey is ZLPKIJAZRMYWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O4S/c1-16(15-38-2)34(27(35)20-9-8-19(29)12-21(20)30)23-14-24(39-26(23)28(36)37)18-6-4-17(5-7-18)22-13-25-31-10-3-11-33(25)32-22/h3-14,16H,15H2,1-2H3,(H,36,37).

What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 565.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2-fluorobenzoyl)-(1-methoxypropan-2-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).