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

C23H27F2N3O2 — CID 159744896

IUPAC2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(CC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C23H27F2N3O2/c24-19-11-17(21-14-26-13-18(27-21)9-15-3-1-2-4-15)12-20(25)23(19)28-7-5-16(6-8-28)10-22(29)30/h11-16H,1-10H2,(H,29,30)
InChIKeyNCXNUJFFAHLXKF-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.85
Rot. Bonds6

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

2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 159744896) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID159744896
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(CC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C23H27F2N3O2/c24-19-11-17(21-14-26-13-18(27-21)9-15-3-1-2-4-15)12-20(25)23(19)28-7-5-16(6-8-28)10-22(29)30/h11-16H,1-10H2,(H,29,30)
InChIKeyNCXNUJFFAHLXKF-UHFFFAOYSA-N
XLogP4.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-[2,6-difluoro-4-(6-methoxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447400
2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
CID 121447414
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
CID 121447016
2-[1-[2,6-difluoro-4-[6-(2-methylpropylamino)pyrazin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
CID 121447147
2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 121447123
2-[1-[2,6-difluoro-4-[6-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 175399779
1-[4-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95820935
2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447328
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447374

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 159744896) is 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(CC4CCCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is NCXNUJFFAHLXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c24-19-11-17(21-14-26-13-18(27-21)9-15-3-1-2-4-15)12-20(25)23(19)28-7-5-16(6-8-28)10-22(29)30/h11-16H,1-10H2,(H,29,30).
What are the key properties of 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 415.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(cyclopentylmethyl)pyrazin-2-yl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 159744896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).