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

C15H13F2N3O4 — CID 122060998

IUPAC3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O
InChIInChI=1S/C15H13F2N3O4/c1-15(23,13(21)22)7-20-12-8(5-18)6-19-11-3-2-9(4-10(11)12)24-14(16)17/h2-4,6,14,23H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyPSGAIZCYDLQFPM-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.96
Rot. Bonds6

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

3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122060998) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122060998
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC Name3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNc1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O
InChIInChI=1S/C15H13F2N3O4/c1-15(23,13(21)22)7-20-12-8(5-18)6-19-11-3-2-9(4-10(11)12)24-14(16)17/h2-4,6,14,23H,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyPSGAIZCYDLQFPM-UHFFFAOYSA-N
XLogP1.96
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064920
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
CID 100627553
4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile
CID 133352675
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid (CID 122060998) is 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNc1c(C#N)cnc2ccc(OC(F)F)cc12)C(=O)O.
What is the InChIKey of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is PSGAIZCYDLQFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-15(23,13(21)22)7-20-12-8(5-18)6-19-11-3-2-9(4-10(11)12)24-14(16)17/h2-4,6,14,23H,7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 337.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).