6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile

C16H13F2N5O — CID 133294101

IUPAC6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NCCn1cccn1
InChIInChI=1S/C16H13F2N5O/c17-16(18)24-12-2-3-14-13(8-12)15(11(9-19)10-21-14)20-5-7-23-6-1-4-22-23/h1-4,6,8,10,16H,5,7H2,(H,20,21)
InChIKeyJRKKONLVUMJLLI-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.02
Rot. Bonds6

About 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile

6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile (PubChem CID 133294101) has the molecular formula C16H13F2N5O and a molecular weight of 329.31 g/mol. Its IUPAC name is 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
PubChem CID133294101
Molecular FormulaC16H13F2N5O
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1NCCn1cccn1
InChIInChI=1S/C16H13F2N5O/c17-16(18)24-12-2-3-14-13(8-12)15(11(9-19)10-21-14)20-5-7-23-6-1-4-22-23/h1-4,6,8,10,16H,5,7H2,(H,20,21)
InChIKeyJRKKONLVUMJLLI-UHFFFAOYSA-N
XLogP3.02
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 61463091
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884
4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
CID 100627553
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 60567902
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
4-[2-(4-methylpyrazol-1-yl)ethylamino]quinoline-3-carbonitrile
CID 103703002
6-(difluoromethoxy)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 133288080
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile (CID 133294101) is 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile is N#Cc1cnc2ccc(OC(F)F)cc2c1NCCn1cccn1.
What is the InChIKey of 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile?
The InChIKey is JRKKONLVUMJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O/c17-16(18)24-12-2-3-14-13(8-12)15(11(9-19)10-21-14)20-5-7-23-6-1-4-22-23/h1-4,6,8,10,16H,5,7H2,(H,20,21).
What are the key properties of 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile?
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile has a molecular weight of 329.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 133294101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).