2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C23H26F2N2O2S — CID 121447088

IUPAC2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O2S/c24-19-13-16(18-6-3-9-26-23(18)30-17-4-1-2-5-17)14-20(25)22(19)27-10-7-15(8-11-27)12-21(28)29/h3,6,9,13-15,17H,1-2,4-5,7-8,10-12H2,(H,28,29)
InChIKeyOTWPIPANNPNWHK-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.75
Rot. Bonds6

About 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447088) has the molecular formula C23H26F2N2O2S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447088
Molecular FormulaC23H26F2N2O2S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O2S/c24-19-13-16(18-6-3-9-26-23(18)30-17-4-1-2-5-17)14-20(25)22(19)27-10-7-15(8-11-27)12-21(28)29/h3,6,9,13-15,17H,1-2,4-5,7-8,10-12H2,(H,28,29)
InChIKeyOTWPIPANNPNWHK-UHFFFAOYSA-N
XLogP5.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447088) is 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is OTWPIPANNPNWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2S/c24-19-13-16(18-6-3-9-26-23(18)30-17-4-1-2-5-17)14-20(25)22(19)27-10-7-15(8-11-27)12-21(28)29/h3,6,9,13-15,17H,1-2,4-5,7-8,10-12H2,(H,28,29).
What are the key properties of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 432.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).