1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H30F3N5O4 — CID 67467498

About 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67467498) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 67467498
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CC(C)(C)N1CC(C(=O)Nc2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccn2)C1
• InChI: InChI=1S/C30H30F3N5O4/c1-29(2,3)38-15-17(16-38)26(39)37-25-12-20(8-11-34-25)42-24-14-21(32)23(13-22(24)33)36-28(41)30(9-10-30)27(40)35-19-6-4-18(31)5-7-19/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,39)
• InChIKey: MZRNFPRBJMSPBW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	5.32
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'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67467498) is 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CC(C)(C)N1CC(C(=O)Nc2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccn2)C1.

What is the InChIKey of 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is MZRNFPRBJMSPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-29(2,3)38-15-17(16-38)26(39)37-25-12-20(8-11-34-25)42-24-14-21(32)23(13-22(24)33)36-28(41)30(9-10-30)27(40)35-19-6-4-18(31)5-7-19/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,39).

What are the key properties of 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 581.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-[(1-tert-butylazetidine-3-carbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67467498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).