2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid

C20H22F2N2O2S — CID 121446946

IUPAC2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H22F2N2O2S/c1-12(2)27-18-5-3-4-17(23-18)14-9-15(21)20(16(22)10-14)24-7-6-13(11-24)8-19(25)26/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,25,26)
InChIKeyVNBLIOHBBYKGND-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.83
Rot. Bonds6

About 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid

2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121446946) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121446946
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H22F2N2O2S/c1-12(2)27-18-5-3-4-17(23-18)14-9-15(21)20(16(22)10-14)24-7-6-13(11-24)8-19(25)26/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,25,26)
InChIKeyVNBLIOHBBYKGND-UHFFFAOYSA-N
XLogP4.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid (CID 121446946) is 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid is CC(C)Sc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is VNBLIOHBBYKGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-12(2)27-18-5-3-4-17(23-18)14-9-15(21)20(16(22)10-14)24-7-6-13(11-24)8-19(25)26/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 392.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121446946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).