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

C29H22F2N4O2 — CID 176598891

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

N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide (PubChem CID 176598891) has the molecular formula C29H22F2N4O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176598891
• Molecular Formula: C29H22F2N4O2
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
• SMILES: [C-]#[N+]CC1(C#Cc2cc(C)nc(C(=O)NC(c3cc(F)ccc3O)c3[nH]c4ccccc4c3F)c2)CC1
• InChI: InChI=1S/C29H22F2N4O2/c1-17-13-18(9-10-29(11-12-29)16-32-2)14-23(33-17)28(37)35-26(21-15-19(30)7-8-24(21)36)27-25(31)20-5-3-4-6-22(20)34-27/h3-8,13-15,26,34,36H,11-12,16H2,1H3,(H,35,37)
• InChIKey: VFFFPKQSHIPDOD-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 82.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	5.43
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide (CID 176598891) is N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide is [C-]#[N+]CC1(C#Cc2cc(C)nc(C(=O)NC(c3cc(F)ccc3O)c3[nH]c4ccccc4c3F)c2)CC1.

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

The InChIKey is VFFFPKQSHIPDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O2/c1-17-13-18(9-10-29(11-12-29)16-32-2)14-23(33-17)28(37)35-26(21-15-19(30)7-8-24(21)36)27-25(31)20-5-3-4-6-22(20)34-27/h3-8,13-15,26,34,36H,11-12,16H2,1H3,(H,35,37).

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

N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 5.43, 5 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)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176598891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).