5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid

C23H27FN6O5 — CID 118132722

IUPAC5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
SMILESNC(N)=NC(=O)OCc1cccc(N2CC(OC3CCN(c4ccc(C(=O)O)nc4)CC3)C2)c1F
InChIInChI=1S/C23H27FN6O5/c24-20-14(13-34-23(33)28-22(25)26)2-1-3-19(20)30-11-17(12-30)35-16-6-8-29(9-7-16)15-4-5-18(21(31)32)27-10-15/h1-5,10,16-17H,6-9,11-13H2,(H,31,32)(H4,25,26,28,33)
InChIKeyVKZHREOCZDQJTK-UHFFFAOYSA-N
MW486.50 g/mol
LogP1.70
Rot. Bonds7

About 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid

5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 118132722) has the molecular formula C23H27FN6O5 and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID118132722
Molecular FormulaC23H27FN6O5
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
SMILESNC(N)=NC(=O)OCc1cccc(N2CC(OC3CCN(c4ccc(C(=O)O)nc4)CC3)C2)c1F
InChIInChI=1S/C23H27FN6O5/c24-20-14(13-34-23(33)28-22(25)26)2-1-3-19(20)30-11-17(12-30)35-16-6-8-29(9-7-16)15-4-5-18(21(31)32)27-10-15/h1-5,10,16-17H,6-9,11-13H2,(H,31,32)(H4,25,26,28,33)
InChIKeyVKZHREOCZDQJTK-UHFFFAOYSA-N
XLogP1.70
TPSA156.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146028278
3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
CID 129046049
[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 129046018
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
5-(4-aminopiperidin-1-yl)pyridine-2-carboxylic acid
CID 115760472
[2-[4-(3-chlorophenyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028355
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl N-methylcarbamate
CID 129045925
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid (CID 118132722) is 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid is NC(N)=NC(=O)OCc1cccc(N2CC(OC3CCN(c4ccc(C(=O)O)nc4)CC3)C2)c1F.
What is the InChIKey of 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VKZHREOCZDQJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5/c24-20-14(13-34-23(33)28-22(25)26)2-1-3-19(20)30-11-17(12-30)35-16-6-8-29(9-7-16)15-4-5-18(21(31)32)27-10-15/h1-5,10,16-17H,6-9,11-13H2,(H,31,32)(H4,25,26,28,33).
What are the key properties of 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid?
5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 486.50 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118132722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).