5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide

C17H10BrClF3N3O2 — CID 156894881

About 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide (PubChem CID 156894881) has the molecular formula C17H10BrClF3N3O2 and a molecular weight of 460.64 g/mol. Its IUPAC name is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide
• PubChem CID: 156894881
• Molecular Formula: C17H10BrClF3N3O2
• Molecular Weight: 460.64 g/mol
• Exact Mass: 458.96
• IUPAC Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(-n2ccc(F)c2)c(Br)c1
• InChI: InChI=1S/C17H10BrClF3N3O2/c18-14-7-10(8-23-15(14)25-6-5-11(20)9-25)16(26)24-12-1-3-13(4-2-12)27-17(19,21)22/h1-9H,(H,24,26)
• InChIKey: QYDSUDMEDSFPQW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide (CID 156894881) is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(-n2ccc(F)c2)c(Br)c1.

What is the InChIKey of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide?

The InChIKey is QYDSUDMEDSFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF3N3O2/c18-14-7-10(8-23-15(14)25-6-5-11(20)9-25)16(26)24-12-1-3-13(4-2-12)27-17(19,21)22/h1-9H,(H,24,26).

What are the key properties of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide?

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 156894881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).