3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid

C16H15F2N3O3 — CID 122064920

IUPAC3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O
InChIInChI=1S/C16H15F2N3O3/c1-9(15(22)23)8-21(2)14-10(6-19)7-20-13-4-3-11(5-12(13)14)24-16(17)18/h3-5,7,9,16H,8H2,1-2H3,(H,22,23)
InChIKeyKHOLAOPTJPKQQJ-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.86
Rot. Bonds6

About 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid

3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122064920) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122064920
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O
InChIInChI=1S/C16H15F2N3O3/c1-9(15(22)23)8-21(2)14-10(6-19)7-20-13-4-3-11(5-12(13)14)24-16(17)18/h3-5,7,9,16H,8H2,1-2H3,(H,22,23)
InChIKeyKHOLAOPTJPKQQJ-UHFFFAOYSA-N
XLogP2.86
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid (CID 122064920) is 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O.
What is the InChIKey of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is KHOLAOPTJPKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-9(15(22)23)8-21(2)14-10(6-19)7-20-13-4-3-11(5-12(13)14)24-16(17)18/h3-5,7,9,16H,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid?
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 335.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).