[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate

C19H19F2N5O3 — CID 160918446

IUPAC[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOC)C3)c(F)c2)c1F
InChIInChI=1S/C19H19F2N5O3/c1-28-25-13-8-26(9-13)19-15(20)5-12(7-24-19)14-4-2-3-11(18(14)21)10-29-17(27)6-16(22)23/h2-5,7H,6,8-10H2,1H3,(H3,22,23)
InChIKeySVATTXZBDYDAMN-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.22
Rot. Bonds7

About [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 160918446) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID160918446
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOC)C3)c(F)c2)c1F
InChIInChI=1S/C19H19F2N5O3/c1-28-25-13-8-26(9-13)19-15(20)5-12(7-24-19)14-4-2-3-11(18(14)21)10-29-17(27)6-16(22)23/h2-5,7H,6,8-10H2,1H3,(H3,22,23)
InChIKeySVATTXZBDYDAMN-UHFFFAOYSA-N
XLogP2.22
TPSA113.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126564583
[2-fluoro-3-[5-fluoro-6-[3-(trideuteriomethoxyimino)azetidin-1-yl]-3-pyridinyl]phenyl]methanol
CID 134584914
[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 160921699
[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-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl carbamate
CID 175062904
[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158652774
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 135200663
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate (CID 160918446) is [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOC)C3)c(F)c2)c1F.
What is the InChIKey of [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is SVATTXZBDYDAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-28-25-13-8-26(9-13)19-15(20)5-12(7-24-19)14-4-2-3-11(18(14)21)10-29-17(27)6-16(22)23/h2-5,7H,6,8-10H2,1H3,(H3,22,23).
What are the key properties of [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 403.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 160918446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).