1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

C28H25F2N5O3 — CID 77291961

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

1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 77291961) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 77291961
• Molecular Formula: C28H25F2N5O3
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
• SMILES: CC(c1ccc(F)cc1)N(C(=O)C1(C(N)=O)CC1)c1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(F)c1
• InChI: InChI=1S/C28H25F2N5O3/c1-17(18-3-5-20(29)6-4-18)35(27(37)28(10-11-28)26(31)36)21-7-8-25(23(30)13-21)38-22-9-12-32-24(14-22)19-15-33-34(2)16-19/h3-9,12-17H,10-11H2,1-2H3,(H2,31,36)
• InChIKey: PTWHDBTXJCCUBV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.91
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'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (CID 77291961) is 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is CC(c1ccc(F)cc1)N(C(=O)C1(C(N)=O)CC1)c1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(F)c1.

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

The InChIKey is PTWHDBTXJCCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-17(18-3-5-20(29)6-4-18)35(27(37)28(10-11-28)26(31)36)21-7-8-25(23(30)13-21)38-22-9-12-32-24(14-22)19-15-33-34(2)16-19/h3-9,12-17H,10-11H2,1-2H3,(H2,31,36).

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

1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 517.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 77291961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).