3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid

C20H21F2NO2S — CID 121446958

IUPAC3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid
SMILESCCCSc1ncccc1-c1cc(F)c(C2CC2CCC(=O)O)c(F)c1
InChIInChI=1S/C20H21F2NO2S/c1-2-8-26-20-14(4-3-7-23-20)13-10-16(21)19(17(22)11-13)15-9-12(15)5-6-18(24)25/h3-4,7,10-12,15H,2,5-6,8-9H2,1H3,(H,24,25)
InChIKeyFGMTUMGHPKVYRN-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.50
Rot. Bonds8

About 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid

3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid (PubChem CID 121446958) has the molecular formula C20H21F2NO2S and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid
PubChem CID121446958
Molecular FormulaC20H21F2NO2S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid
SMILESCCCSc1ncccc1-c1cc(F)c(C2CC2CCC(=O)O)c(F)c1
InChIInChI=1S/C20H21F2NO2S/c1-2-8-26-20-14(4-3-7-23-20)13-10-16(21)19(17(22)11-13)15-9-12(15)5-6-18(24)25/h3-4,7,10-12,15H,2,5-6,8-9H2,1H3,(H,24,25)
InChIKeyFGMTUMGHPKVYRN-UHFFFAOYSA-N
XLogP5.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid?
The IUPAC name of 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid (CID 121446958) is 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid?
The canonical SMILES for 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid is CCCSc1ncccc1-c1cc(F)c(C2CC2CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid?
The InChIKey is FGMTUMGHPKVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2S/c1-2-8-26-20-14(4-3-7-23-20)13-10-16(21)19(17(22)11-13)15-9-12(15)5-6-18(24)25/h3-4,7,10-12,15H,2,5-6,8-9H2,1H3,(H,24,25).
What are the key properties of 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid?
3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 121446958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).