4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid

C21H24F2N2O2S — CID 151112410

IUPAC4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H24F2N2O2S/c22-18-11-14(12-19(23)17(18)13-24-9-4-8-20(26)27)16-7-3-10-25-21(16)28-15-5-1-2-6-15/h3,7,10-12,15,24H,1-2,4-6,8-9,13H2,(H,26,27)
InChIKeyMQKOJGVCMHLLKV-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.02
Rot. Bonds9

About 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid

4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid (PubChem CID 151112410) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
PubChem CID151112410
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H24F2N2O2S/c22-18-11-14(12-19(23)17(18)13-24-9-4-8-20(26)27)16-7-3-10-25-21(16)28-15-5-1-2-6-15/h3,7,10-12,15,24H,1-2,4-6,8-9,13H2,(H,26,27)
InChIKeyMQKOJGVCMHLLKV-UHFFFAOYSA-N
XLogP5.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
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-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid (CID 151112410) is 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid is O=C(O)CCCNCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F.
What is the InChIKey of 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The InChIKey is MQKOJGVCMHLLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c22-18-11-14(12-19(23)17(18)13-24-9-4-8-20(26)27)16-7-3-10-25-21(16)28-15-5-1-2-6-15/h3,7,10-12,15,24H,1-2,4-6,8-9,13H2,(H,26,27).
What are the key properties of 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid has a molecular weight of 406.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid is sourced from PubChem (CID 151112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).