N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide

C25H29FIN7O3 — CID 70268221

About N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide (PubChem CID 70268221) has the molecular formula C25H29FIN7O3 and a molecular weight of 621.46 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 70268221
• Molecular Formula: C25H29FIN7O3
• Molecular Weight: 621.46 g/mol
• Exact Mass: 621.14
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(-c3nnn(CC4CCC(NC(=O)CI)CC4)n3)cc(C)n2)ccc1F
• InChI: InChI=1S/C25H29FIN7O3/c1-15-9-18(11-21(29-15)25(36)28-13-17-5-8-20(26)22(10-17)37-2)24-31-33-34(32-24)14-16-3-6-19(7-4-16)30-23(35)12-27/h5,8-11,16,19H,3-4,6-7,12-14H2,1-2H3,(H,28,36)(H,30,35)
• InChIKey: OPGSDYMGSDEJRG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide (CID 70268221) is N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide is COc1cc(CNC(=O)c2cc(-c3nnn(CC4CCC(NC(=O)CI)CC4)n3)cc(C)n2)ccc1F.

What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is OPGSDYMGSDEJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FIN7O3/c1-15-9-18(11-21(29-15)25(36)28-13-17-5-8-20(26)22(10-17)37-2)24-31-33-34(32-24)14-16-3-6-19(7-4-16)30-23(35)12-27/h5,8-11,16,19H,3-4,6-7,12-14H2,1-2H3,(H,28,36)(H,30,35).

What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide?

N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 621.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 70268221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).