1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C26H21F3N4O4 — CID 54576299

About 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 54576299) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 54576299
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1
• InChI: InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
• InChIKey: GNNDEPIMDAZHRQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 54576299) is 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1.

What is the InChIKey of 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GNNDEPIMDAZHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34).

What are the key properties of 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 510.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 54576299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).