N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C30H32FN5O3 — CID 170036311

About N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036311) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• PubChem CID: 170036311
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• SMILES: Cc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)ncc1F
• InChI: InChI=1S/C30H32FN5O3/c1-19-10-11-21(39-15-7-14-30(2,3)38)16-22(19)23-17-26(32-18-24(23)31)33-29(37)28-34-27-13-12-25(36(27)35-28)20-8-5-4-6-9-20/h4-6,8-11,16-18,25,38H,7,12-15H2,1-3H3,(H,32,33,37)
• InChIKey: MPTSHYZFBWEVLA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The IUPAC name of N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036311) is N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

What is the SMILES notation for N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The canonical SMILES for N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)ncc1F.

What is the InChIKey of N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The InChIKey is MPTSHYZFBWEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-19-10-11-21(39-15-7-14-30(2,3)38)16-22(19)23-17-26(32-18-24(23)31)33-29(37)28-34-27-13-12-25(36(27)35-28)20-8-5-4-6-9-20/h4-6,8-11,16-18,25,38H,7,12-15H2,1-3H3,(H,32,33,37).

What are the key properties of N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).