N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide

C27H23F2N3O2 — CID 176599343

About N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide (PubChem CID 176599343) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide
• PubChem CID: 176599343
• Molecular Formula: C27H23F2N3O2
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide
• SMILES: Cc1cc(C#CC(C)(C)F)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
• InChI: InChI=1S/C27H23F2N3O2/c1-16-12-17(10-11-27(2,3)29)13-23(30-16)26(34)32-25(20-15-19(28)8-9-24(20)33)22-14-18-6-4-5-7-21(18)31-22/h4-9,12-15,25,31,33H,1-3H3,(H,32,34)
• InChIKey: DPUSKBAIJJHXBL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide (CID 176599343) is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide is Cc1cc(C#CC(C)(C)F)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1.

What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide?

The InChIKey is DPUSKBAIJJHXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-16-12-17(10-11-27(2,3)29)13-23(30-16)26(34)32-25(20-15-19(28)8-9-24(20)33)22-14-18-6-4-5-7-21(18)31-22/h4-9,12-15,25,31,33H,1-3H3,(H,32,34).

What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide?

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).