4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid

C19H20FNO3S — CID 121447205

IUPAC4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(-c2cccnc2OCC2CC2)cc1F
InChIInChI=1S/C19H20FNO3S/c20-16-11-14(7-8-17(16)25-10-2-4-18(22)23)15-3-1-9-21-19(15)24-12-13-5-6-13/h1,3,7-9,11,13H,2,4-6,10,12H2,(H,22,23)
InChIKeyNXCXSEGEFKBHAC-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.63
Rot. Bonds9

About 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid

4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid (PubChem CID 121447205) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid
PubChem CID121447205
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(-c2cccnc2OCC2CC2)cc1F
InChIInChI=1S/C19H20FNO3S/c20-16-11-14(7-8-17(16)25-10-2-4-18(22)23)15-3-1-9-21-19(15)24-12-13-5-6-13/h1,3,7-9,11,13H,2,4-6,10,12H2,(H,22,23)
InChIKeyNXCXSEGEFKBHAC-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid (CID 121447205) is 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid is O=C(O)CCCSc1ccc(-c2cccnc2OCC2CC2)cc1F.
What is the InChIKey of 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid?
The InChIKey is NXCXSEGEFKBHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-16-11-14(7-8-17(16)25-10-2-4-18(22)23)15-3-1-9-21-19(15)24-12-13-5-6-13/h1,3,7-9,11,13H,2,4-6,10,12H2,(H,22,23).
What are the key properties of 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid?
4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid is sourced from PubChem (CID 121447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).