1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H25F2N5O6 — CID 59597014

About 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 59597014) has the molecular formula C27H25F2N5O6 and a molecular weight of 553.52 g/mol. Its IUPAC name is 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 59597014
• Molecular Formula: C27H25F2N5O6
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)ccn1)N1CC(O)C(O)C1
• InChI: InChI=1S/C27H25F2N5O6/c28-15-1-3-16(4-2-15)31-24(37)27(8-9-27)25(38)32-20-6-5-17(11-19(20)29)40-18-7-10-30-23(12-18)33-26(39)34-13-21(35)22(36)14-34/h1-7,10-12,21-22,35-36H,8-9,13-14H2,(H,31,37)(H,32,38)(H,30,33,39)
• InChIKey: ABDBXDAFKACYKO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 153.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 59597014) is 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)ccn1)N1CC(O)C(O)C1.

What is the InChIKey of 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ABDBXDAFKACYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O6/c28-15-1-3-16(4-2-15)31-24(37)27(8-9-27)25(38)32-20-6-5-17(11-19(20)29)40-18-7-10-30-23(12-18)33-26(39)34-13-21(35)22(36)14-34/h1-7,10-12,21-22,35-36H,8-9,13-14H2,(H,31,37)(H,32,38)(H,30,33,39).

What are the key properties of 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 553.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 59597014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).