2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

C21H21F2NO3S — CID 74222529

IUPAC2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C21H21F2NO3S/c22-17-8-12(15-10-16(15)21(25)26)9-18(23)20(17)27-11-13-4-3-7-19(24-13)28-14-5-1-2-6-14/h3-4,7-9,14-16H,1-2,5-6,10-11H2,(H,25,26)
InChIKeyJJCBWUBQEIYMJA-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 74222529) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID74222529
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C21H21F2NO3S/c22-17-8-12(15-10-16(15)21(25)26)9-18(23)20(17)27-11-13-4-3-7-19(24-13)28-14-5-1-2-6-14/h3-4,7-9,14-16H,1-2,5-6,10-11H2,(H,25,26)
InChIKeyJJCBWUBQEIYMJA-UHFFFAOYSA-N
XLogP5.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (CID 74222529) is 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1.
What is the InChIKey of 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JJCBWUBQEIYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c22-17-8-12(15-10-16(15)21(25)26)9-18(23)20(17)27-11-13-4-3-7-19(24-13)28-14-5-1-2-6-14/h3-4,7-9,14-16H,1-2,5-6,10-11H2,(H,25,26).
What are the key properties of 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 74222529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).