2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid

C22H24FNO3S — CID 74221757

IUPAC2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1CC1c1ccc(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C22H24FNO3S/c23-19-11-14(18-10-15(18)12-22(25)26)8-9-20(19)27-13-16-4-3-7-21(24-16)28-17-5-1-2-6-17/h3-4,7-9,11,15,17-18H,1-2,5-6,10,12-13H2,(H,25,26)
InChIKeyMUDCGKKAJQIFSA-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.41
Rot. Bonds8

About 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid

2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid (PubChem CID 74221757) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid
PubChem CID74221757
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1CC1c1ccc(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C22H24FNO3S/c23-19-11-14(18-10-15(18)12-22(25)26)8-9-20(19)27-13-16-4-3-7-21(24-16)28-17-5-1-2-6-17/h3-4,7-9,11,15,17-18H,1-2,5-6,10,12-13H2,(H,25,26)
InChIKeyMUDCGKKAJQIFSA-UHFFFAOYSA-N
XLogP5.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid (CID 74221757) is 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid is O=C(O)CC1CC1c1ccc(OCc2cccc(SC3CCCC3)n2)c(F)c1.
What is the InChIKey of 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid?
The InChIKey is MUDCGKKAJQIFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c23-19-11-14(18-10-15(18)12-22(25)26)8-9-20(19)27-13-16-4-3-7-21(24-16)28-17-5-1-2-6-17/h3-4,7-9,11,15,17-18H,1-2,5-6,10,12-13H2,(H,25,26).
What are the key properties of 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid?
2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid has a molecular weight of 401.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3-fluorophenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 74221757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).