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

C20H24F2N4O2 — CID 121447147

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 Name: 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 121447147
• Molecular Formula: C20H24F2N4O2
• Molecular Weight: 390.43 g/mol
• Exact Mass: 390.19
• IUPAC Name: 2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
• SMILES: CC(C)CNc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
• InChI: 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)
• InChIKey: LMTRQNKUTOQKHW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.43
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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).