N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide

C25H26ClF2N5O3 — CID 87207808

About N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide (PubChem CID 87207808) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide
• PubChem CID: 87207808
• Molecular Formula: C25H26ClF2N5O3
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide
• SMILES: Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)cc2F)ccc1OCCN1CCCN(C=O)CC1
• InChI: InChI=1S/C25H26ClF2N5O3/c1-31-24(21(26)15-29-31)20-14-18(30-25(35)19-5-3-17(27)13-22(19)28)4-6-23(20)36-12-11-32-7-2-8-33(16-34)10-9-32/h3-6,13-16H,2,7-12H2,1H3,(H,30,35)
• InChIKey: KKYAOFSRWBJATM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide?

The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide (CID 87207808) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide?

The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide is Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)cc2F)ccc1OCCN1CCCN(C=O)CC1.

What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide?

The InChIKey is KKYAOFSRWBJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-31-24(21(26)15-29-31)20-14-18(30-25(35)19-5-3-17(27)13-22(19)28)4-6-23(20)36-12-11-32-7-2-8-33(16-34)10-9-32/h3-6,13-16H,2,7-12H2,1H3,(H,30,35).

What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide?

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide has a molecular weight of 517.96 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 87207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).