N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide

C₁₈H₁₅ClFN₃O₂ — CID 176599793

About N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide

N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 176599793) has the molecular formula C₁₈H₁₅ClFN₃O₂ and a molecular weight of 359.79 g/mol. Its IUPAC name is N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176599793
• Molecular Formula: C₁₈H₁₅ClFN₃O₂
• Molecular Weight: 359.79 g/mol
• Exact Mass: 359.08
• IUPAC Name: N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC(c2ccc(Cl)[nH]2)c2cc(F)ccc2O)n1
• InChI: InChI=1S/C18H15ClFN3O2/c1-10-3-2-4-14(21-10)18(25)23-17(13-6-8-16(19)22-13)12-9-11(20)5-7-15(12)24/h2-9,17,22,24H,1H3,(H,23,25)
• InChIKey: KTKHYJCNDVQQRN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.79
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 176599793) is N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC(c2ccc(Cl)[nH]2)c2cc(F)ccc2O)n1.

What is the InChIKey of N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?

The InChIKey is KTKHYJCNDVQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-10-3-2-4-14(21-10)18(25)23-17(13-6-8-16(19)22-13)12-9-11(20)5-7-15(12)24/h2-9,17,22,24H,1H3,(H,23,25).

What are the key properties of N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide?

N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-1H-pyrrol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176599793 — identifiers, structure, computed properties (public domain)

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