1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C27H23F2N5O3 — CID 68663668

About 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68663668) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 68663668
• Molecular Formula: C27H23F2N5O3
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cn1cc(-c2cc(Oc3ccc(N(Cc4ccccc4)C(=O)C4(C(N)=O)CC4)c(F)c3F)ccn2)cn1
• InChI: InChI=1S/C27H23F2N5O3/c1-33-16-18(14-32-33)20-13-19(9-12-31-20)37-22-8-7-21(23(28)24(22)29)34(15-17-5-3-2-4-6-17)26(36)27(10-11-27)25(30)35/h2-9,12-14,16H,10-11,15H2,1H3,(H2,30,35)
• InChIKey: PBRUNMNUFQNJOP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 68663668) is 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is Cn1cc(-c2cc(Oc3ccc(N(Cc4ccccc4)C(=O)C4(C(N)=O)CC4)c(F)c3F)ccn2)cn1.

What is the InChIKey of 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is PBRUNMNUFQNJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-33-16-18(14-32-33)20-13-19(9-12-31-20)37-22-8-7-21(23(28)24(22)29)34(15-17-5-3-2-4-6-17)26(36)27(10-11-27)25(30)35/h2-9,12-14,16H,10-11,15H2,1H3,(H2,30,35).

What are the key properties of 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-benzyl-1-N'-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68663668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).