2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid

C20H24F2N4O2 — CID 121447147

IUPAC2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)CNc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H24F2N4O2/c1-12(2)8-24-18-10-23-9-17(25-18)14-6-15(21)20(16(22)7-14)26-4-3-13(11-26)5-19(27)28/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyLMTRQNKUTOQKHW-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.79
Rot. Bonds7

About 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid

2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447147) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447147
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)CNc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H24F2N4O2/c1-12(2)8-24-18-10-23-9-17(25-18)14-6-15(21)20(16(22)7-14)26-4-3-13(11-26)5-19(27)28/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyLMTRQNKUTOQKHW-UHFFFAOYSA-N
XLogP3.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid (CID 121447147) is 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid is CC(C)CNc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is LMTRQNKUTOQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-12(2)8-24-18-10-23-9-17(25-18)14-6-15(21)20(16(22)7-14)26-4-3-13(11-26)5-19(27)28/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 390.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).