[3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C24H26F2N6O5 — CID 146032297

About [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146032297) has the molecular formula C24H26F2N6O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 146032297
• Molecular Formula: C24H26F2N6O5
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.19
• IUPAC Name: [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: CC1(C)OC=C(CCON=C2CN(c3ncc(-c4cccc(COC(=O)N=C(N)N)c4F)cc3F)C2)O1
• InChI: InChI=1S/C24H26F2N6O5/c1-24(2)35-13-17(37-24)6-7-36-31-16-10-32(11-16)21-19(25)8-15(9-29-21)18-5-3-4-14(20(18)26)12-34-23(33)30-22(27)28/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H4,27,28,30,33)
• InChIKey: VFDOUMHDFXHDAF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 146.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 146032297) is [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CC1(C)OC=C(CCON=C2CN(c3ncc(-c4cccc(COC(=O)N=C(N)N)c4F)cc3F)C2)O1.

What is the InChIKey of [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is VFDOUMHDFXHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O5/c1-24(2)35-13-17(37-24)6-7-36-31-16-10-32(11-16)21-19(25)8-15(9-29-21)18-5-3-4-14(20(18)26)12-34-23(33)30-22(27)28/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H4,27,28,30,33).

What are the key properties of [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?

[3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 516.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146032297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).