1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H29F3N6O4 — CID 59596922

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 59596922) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 59596922
• Molecular Formula: C29H29F3N6O4
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)CC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3F)ccn2)C1
• InChI: InChI=1S/C29H29F3N6O4/c1-37(2)14-17-15-38(16-17)28(41)36-23-13-20(9-12-33-23)42-22-8-7-21(24(31)25(22)32)35-27(40)29(10-11-29)26(39)34-19-5-3-18(30)4-6-19/h3-9,12-13,17H,10-11,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,33,36,41)
• InChIKey: PBPVAVJAVKGCGP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.67
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-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 59596922) is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)CC1CN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3F)ccn2)C1.

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

The InChIKey is PBPVAVJAVKGCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-37(2)14-17-15-38(16-17)28(41)36-23-13-20(9-12-33-23)42-22-8-7-21(24(31)25(22)32)35-27(40)29(10-11-29)26(39)34-19-5-3-18(30)4-6-19/h3-9,12-13,17H,10-11,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,33,36,41).

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 582.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2,3-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 59596922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).