1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H25F2N5O5 — CID 67336381

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

1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67336381) has the molecular formula C27H25F2N5O5 and a molecular weight of 537.52 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 67336381
• Molecular Formula: C27H25F2N5O5
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(NC(=O)N4CC(CO)C4)c3)cc2F)CC1
• InChI: InChI=1S/C27H25F2N5O5/c28-17-1-3-18(4-2-17)34(25(37)27(8-9-27)24(30)36)22-6-5-19(11-21(22)29)39-20-7-10-31-23(12-20)32-26(38)33-13-16(14-33)15-35/h1-7,10-12,16,35H,8-9,13-15H2,(H2,30,36)(H,31,32,38)
• InChIKey: JCPZNTOTOBGUDC-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67336381) is 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(NC(=O)N4CC(CO)C4)c3)cc2F)CC1.

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

The InChIKey is JCPZNTOTOBGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O5/c28-17-1-3-18(4-2-17)34(25(37)27(8-9-27)24(30)36)22-6-5-19(11-21(22)29)39-20-7-10-31-23(12-20)32-26(38)33-13-16(14-33)15-35/h1-7,10-12,16,35H,8-9,13-15H2,(H2,30,36)(H,31,32,38).

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

1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 537.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-fluoro-4-[[2-[[3-(hydroxymethyl)azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67336381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).