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

C22H25F2N3O2 — CID 121447514

IUPAC2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C22H25F2N3O2/c23-17-10-16(20-13-25-12-19(26-20)15-3-1-2-4-15)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-15H,1-9H2,(H,28,29)
InChIKeyLTTCMTZWQDBGAG-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.77
Rot. Bonds5

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

2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447514) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447514
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C22H25F2N3O2/c23-17-10-16(20-13-25-12-19(26-20)15-3-1-2-4-15)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-15H,1-9H2,(H,28,29)
InChIKeyLTTCMTZWQDBGAG-UHFFFAOYSA-N
XLogP4.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 118734961
2-[1-[4-(6-Butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121446810
2-[1-[4-[6-(Cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447015
2-[1-[4-(6-Ethoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447021
2-[1-[4-(6-Cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447031
2-[1-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447088
2-[1-[4-(6-Cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447129
2-[1-[4-(6-Butoxypyrazin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
CID 121447133
2-[1-[4-(6-Butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447136
2-[1-[4-(6-Cyclopentyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447268
2-[1-[2,6-Difluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447292
2-[1-[2,6-Difluoro-4-[6-(2-methylpropoxy)pyrazin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447417

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447514) is 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is LTTCMTZWQDBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c23-17-10-16(20-13-25-12-19(26-20)15-3-1-2-4-15)11-18(24)22(17)27-7-5-14(6-8-27)9-21(28)29/h10-15H,1-9H2,(H,28,29).
What are the key properties of 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).