3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid

C21H20FN5O3 — CID 90314370

IUPAC3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESNc1cnc(-c2ccc(-c3cccnc3OCC3CCN(C(=O)O)C3)cc2F)cn1
InChIInChI=1S/C21H20FN5O3/c22-17-8-14(3-4-16(17)18-9-26-19(23)10-25-18)15-2-1-6-24-20(15)30-12-13-5-7-27(11-13)21(28)29/h1-4,6,8-10,13H,5,7,11-12H2,(H2,23,26)(H,28,29)
InChIKeyXRUGBFGQMDKFCV-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.31
Rot. Bonds5

About 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid

3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 90314370) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID90314370
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESNc1cnc(-c2ccc(-c3cccnc3OCC3CCN(C(=O)O)C3)cc2F)cn1
InChIInChI=1S/C21H20FN5O3/c22-17-8-14(3-4-16(17)18-9-26-19(23)10-25-18)15-2-1-6-24-20(15)30-12-13-5-7-27(11-13)21(28)29/h1-4,6,8-10,13H,5,7,11-12H2,(H2,23,26)(H,28,29)
InChIKeyXRUGBFGQMDKFCV-UHFFFAOYSA-N
XLogP3.31
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]pyrrolidine-1-carboxylate
CID 90314275
2-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanol
CID 90329838
5-[4-(2-cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrazin-2-amine;hydrochloride
CID 90313745
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidine-3,4-diol
CID 90314151
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 138712237
5-[2-fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrazin-2-amine;hydrochloride
CID 90315188
5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine
CID 137396065
5-[2-fluoro-4-[2-(pyrimidin-2-ylsulfinylmethyl)phenyl]phenyl]pyrazin-2-amine
CID 137396074
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
CID 131733122
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
CID 90312981
5-[2-fluoro-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]pyrazin-2-amine
CID 90314130
5-[2-fluoro-4-[2-(2-morpholin-4-ylethylsulfinyl)-3-pyridinyl]phenyl]pyrazin-2-amine
CID 138712041

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 90314370) is 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid is Nc1cnc(-c2ccc(-c3cccnc3OCC3CCN(C(=O)O)C3)cc2F)cn1.
What is the InChIKey of 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XRUGBFGQMDKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-17-8-14(3-4-16(17)18-9-26-19(23)10-25-18)15-2-1-6-24-20(15)30-12-13-5-7-27(11-13)21(28)29/h1-4,6,8-10,13H,5,7,11-12H2,(H2,23,26)(H,28,29).
What are the key properties of 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid?
3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90314370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).