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

C22H25F2N3O3 — CID 121447268

IUPAC2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C22H25F2N3O3/c23-17-10-15(19-12-25-13-20(26-19)30-16-3-1-2-4-16)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-14,16H,1-9H2,(H,28,29)
InChIKeyDOFZFSJSFCUPMF-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.43
Rot. Bonds6

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

2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447268) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447268
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C22H25F2N3O3/c23-17-10-15(19-12-25-13-20(26-19)30-16-3-1-2-4-16)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-14,16H,1-9H2,(H,28,29)
InChIKeyDOFZFSJSFCUPMF-UHFFFAOYSA-N
XLogP4.43
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.43
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-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447268) is 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is DOFZFSJSFCUPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c23-17-10-15(19-12-25-13-20(26-19)30-16-3-1-2-4-16)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-14,16H,1-9H2,(H,28,29).
What are the key properties of 2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 4.43, 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-cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).