N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

C27H21F4N5O3 — CID 90465089

About N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (PubChem CID 90465089) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• PubChem CID: 90465089
• Molecular Formula: C27H21F4N5O3
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• SMILES: Cn1nc(-c2cc(F)c(C#N)cc2F)c(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c1OC(F)F
• InChI: InChI=1S/C27H21F4N5O3/c1-36-26(39-27(30)31)23(24(35-36)19-13-20(28)16(14-32)12-21(19)29)15-8-10-33-17(11-15)5-4-9-34-25(38)18-6-2-3-7-22(18)37/h2-3,6-8,10-13,27,37H,4-5,9H2,1H3,(H,34,38)
• InChIKey: JXFLCUWJGLJGCZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.97
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-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (CID 90465089) is N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is Cn1nc(-c2cc(F)c(C#N)cc2F)c(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c1OC(F)F.

What is the InChIKey of N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The InChIKey is JXFLCUWJGLJGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3/c1-36-26(39-27(30)31)23(24(35-36)19-13-20(28)16(14-32)12-21(19)29)15-8-10-33-17(11-15)5-4-9-34-25(38)18-6-2-3-7-22(18)37/h2-3,6-8,10-13,27,37H,4-5,9H2,1H3,(H,34,38).

What are the key properties of N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide has a molecular weight of 539.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(4-cyano-2,5-difluorophenyl)-5-(difluoromethoxy)-1-methylpyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 90465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).