4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid

C19H22F2N2O2S — CID 121446962

IUPAC4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid
SMILESCC(C)Sc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C19H22F2N2O2S/c1-12(2)26-19-14(6-4-8-22-19)13-10-15(20)18(16(21)11-13)23(3)9-5-7-17(24)25/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,24,25)
InChIKeyZHUJWNCVBOXOSK-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.83
Rot. Bonds8

About 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid

4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid (PubChem CID 121446962) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid
PubChem CID121446962
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC Name4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid
SMILESCC(C)Sc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C19H22F2N2O2S/c1-12(2)26-19-14(6-4-8-22-19)13-10-15(20)18(16(21)11-13)23(3)9-5-7-17(24)25/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,24,25)
InChIKeyZHUJWNCVBOXOSK-UHFFFAOYSA-N
XLogP4.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid (CID 121446962) is 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid is CC(C)Sc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid?
The InChIKey is ZHUJWNCVBOXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c1-12(2)26-19-14(6-4-8-22-19)13-10-15(20)18(16(21)11-13)23(3)9-5-7-17(24)25/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,24,25).
What are the key properties of 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid?
4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid has a molecular weight of 380.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid is sourced from PubChem (CID 121446962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).