2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C19H21F2N3O3 — CID 121447021

IUPAC2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C19H21F2N3O3/c1-2-27-17-11-22-10-16(23-17)13-8-14(20)19(15(21)9-13)24-5-3-12(4-6-24)7-18(25)26/h8-12H,2-7H2,1H3,(H,25,26)
InChIKeyNICJDWAYFMHDRX-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.51
Rot. Bonds6

About 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447021) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447021
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C19H21F2N3O3/c1-2-27-17-11-22-10-16(23-17)13-8-14(20)19(15(21)9-13)24-5-3-12(4-6-24)7-18(25)26/h8-12H,2-7H2,1H3,(H,25,26)
InChIKeyNICJDWAYFMHDRX-UHFFFAOYSA-N
XLogP3.51
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447021) is 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is CCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is NICJDWAYFMHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-2-27-17-11-22-10-16(23-17)13-8-14(20)19(15(21)9-13)24-5-3-12(4-6-24)7-18(25)26/h8-12H,2-7H2,1H3,(H,25,26).
What are the key properties of 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 377.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).