[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C19H21F2N5O4 — CID 135200663

IUPAC[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOC1(OC)CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C19H21F2N5O4/c1-28-19(29-2)9-26(10-19)16-14(20)6-12(7-24-16)13-5-3-4-11(15(13)21)8-30-18(27)25-17(22)23/h3-7H,8-10H2,1-2H3,(H4,22,23,25,27)
InChIKeyBNYZFTJWTZECJR-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.75
Rot. Bonds6

About [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 135200663) has the molecular formula C19H21F2N5O4 and a molecular weight of 421.40 g/mol. Its IUPAC name is [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID135200663
Molecular FormulaC19H21F2N5O4
Molecular Weight421.40 g/mol
Exact Mass421.16
IUPAC Name[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOC1(OC)CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C19H21F2N5O4/c1-28-19(29-2)9-26(10-19)16-14(20)6-12(7-24-16)13-5-3-4-11(15(13)21)8-30-18(27)25-17(22)23/h3-7H,8-10H2,1-2H3,(H4,22,23,25,27)
InChIKeyBNYZFTJWTZECJR-UHFFFAOYSA-N
XLogP1.75
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126564583
[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146027221
[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
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[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
[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl carbamate
CID 175062904
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 118132650
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503

Frequently Asked Questions

What is the IUPAC name of [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 135200663) is [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is COC1(OC)CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1.
What is the InChIKey of [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is BNYZFTJWTZECJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O4/c1-28-19(29-2)9-26(10-19)16-14(20)6-12(7-24-16)13-5-3-4-11(15(13)21)8-30-18(27)25-17(22)23/h3-7H,8-10H2,1-2H3,(H4,22,23,25,27).
What are the key properties of [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 421.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 135200663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).