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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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).