5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

C24H16BrClFN5O — CID 71498503

About 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498503) has the molecular formula C24H16BrClFN5O and a molecular weight of 524.78 g/mol. Its IUPAC name is 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 71498503
• Molecular Formula: C24H16BrClFN5O
• Molecular Weight: 524.78 g/mol
• Exact Mass: 523.02
• IUPAC Name: 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(Br)cc2F)cc1C(N)=O
• InChI: InChI=1S/C24H16BrClFN5O/c1-12-2-7-16(26)9-17(12)22-18(23(28)33)10-20(31-22)21-14(11-30-24(29)32-21)4-3-13-5-6-15(25)8-19(13)27/h2,5-11,31H,1H3,(H2,28,33)(H2,29,30,32)
• InChIKey: LPZWRNYRRGDWPK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498503) is 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(Br)cc2F)cc1C(N)=O.

What is the InChIKey of 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The InChIKey is LPZWRNYRRGDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClFN5O/c1-12-2-7-16(26)9-17(12)22-18(23(28)33)10-20(31-22)21-14(11-30-24(29)32-21)4-3-13-5-6-15(25)8-19(13)27/h2,5-11,31H,1H3,(H2,28,33)(H2,29,30,32).

What are the key properties of 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 524.78 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[2-(4-bromo-2-fluorophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).