7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H18Cl2FN5O2 — CID 171358868

About 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171358868) has the molecular formula C27H18Cl2FN5O2 and a molecular weight of 534.38 g/mol. Its IUPAC name is 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 171358868
• Molecular Formula: C27H18Cl2FN5O2
• Molecular Weight: 534.38 g/mol
• Exact Mass: 533.08
• IUPAC Name: 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1ccccc1-c1ccnc2c(C(=O)NCc3ccc(F)cc3)cnn12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H18Cl2FN5O2/c28-21-10-7-17(13-22(21)29)26(36)34-23-4-2-1-3-19(23)24-11-12-31-25-20(15-33-35(24)25)27(37)32-14-16-5-8-18(30)9-6-16/h1-13,15H,14H2,(H,32,37)(H,34,36)
• InChIKey: QHTVILBHWQQXKW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171358868) is 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccccc1-c1ccnc2c(C(=O)NCc3ccc(F)cc3)cnn12)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QHTVILBHWQQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN5O2/c28-21-10-7-17(13-22(21)29)26(36)34-23-4-2-1-3-19(23)24-11-12-31-25-20(15-33-35(24)25)27(37)32-14-16-5-8-18(30)9-6-16/h1-13,15H,14H2,(H,32,37)(H,34,36).

What are the key properties of 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.38 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3,4-dichlorobenzoyl)amino]phenyl]-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171358868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).