[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C19H19F3N6O3 — CID 126564583

IUPAC[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2C(F)F)C1
InChIInChI=1S/C19H19F3N6O3/c1-30-27-12-7-28(8-12)17-14(16(21)22)5-11(6-25-17)13-4-2-3-10(15(13)20)9-31-19(29)26-18(23)24/h2-6,16H,7-9H2,1H3,(H4,23,24,26,29)
InChIKeyICAGEPWOICYEEX-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.56
Rot. Bonds6

About [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126564583) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126564583
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2C(F)F)C1
InChIInChI=1S/C19H19F3N6O3/c1-30-27-12-7-28(8-12)17-14(16(21)22)5-11(6-25-17)13-4-2-3-10(15(13)20)9-31-19(29)26-18(23)24/h2-6,16H,7-9H2,1H3,(H4,23,24,26,29)
InChIKeyICAGEPWOICYEEX-UHFFFAOYSA-N
XLogP2.56
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146027221
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 135200663
[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
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[2-fluoro-3-[5-fluoro-6-[3-(trideuteriomethoxyimino)azetidin-1-yl]-3-pyridinyl]phenyl]methanol
CID 134584914
[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate
CID 134591535
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095

Frequently Asked Questions

What is the IUPAC name of [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 126564583) is [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2C(F)F)C1.
What is the InChIKey of [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is ICAGEPWOICYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-30-27-12-7-28(8-12)17-14(16(21)22)5-11(6-25-17)13-4-2-3-10(15(13)20)9-31-19(29)26-18(23)24/h2-6,16H,7-9H2,1H3,(H4,23,24,26,29).
What are the key properties of [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 436.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126564583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).