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

C29H30F2N6O4 — CID 67334869

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67334869) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-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-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 67334869
• Molecular Formula: C29H30F2N6O4
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.23
• IUPAC Name: 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)CC1CN(C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)c3)ccn2)C1
• InChI: InChI=1S/C29H30F2N6O4/c1-35(2)15-18-16-36(17-18)28(40)34-25-14-22(9-12-33-25)41-21-7-8-24(23(31)13-21)37(20-5-3-19(30)4-6-20)27(39)29(10-11-29)26(32)38/h3-9,12-14,18H,10-11,15-17H2,1-2H3,(H2,32,38)(H,33,34,40)
• InChIKey: BGOHVXZVMIJETC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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-fluorophenyl]-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-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67334869) is 1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-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-[(dimethylamino)methyl]azetidine-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-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)CC1CN(C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)c3)ccn2)C1.

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

The InChIKey is BGOHVXZVMIJETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-35(2)15-18-16-36(17-18)28(40)34-25-14-22(9-12-33-25)41-21-7-8-24(23(31)13-21)37(20-5-3-19(30)4-6-20)27(39)29(10-11-29)26(32)38/h3-9,12-14,18H,10-11,15-17H2,1-2H3,(H2,32,38)(H,33,34,40).

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

1-N'-[4-[[2-[[3-[(dimethylamino)methyl]azetidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 564.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 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-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67334869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).