2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

C20H23F2N3O3 — CID 121447133

IUPAC2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESCCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H23F2N3O3/c1-2-3-6-28-18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)25-5-4-13(12-25)7-19(26)27/h8-11,13H,2-7,12H2,1H3,(H,26,27)
InChIKeyYWMKUGSRLBWJEX-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.90
Rot. Bonds8

About 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447133) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447133
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESCCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H23F2N3O3/c1-2-3-6-28-18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)25-5-4-13(12-25)7-19(26)27/h8-11,13H,2-7,12H2,1H3,(H,26,27)
InChIKeyYWMKUGSRLBWJEX-UHFFFAOYSA-N
XLogP3.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (CID 121447133) is 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is CCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is YWMKUGSRLBWJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-2-3-6-28-18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)25-5-4-13(12-25)7-19(26)27/h8-11,13H,2-7,12H2,1H3,(H,26,27).
What are the key properties of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).