methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate

C18H18F2N4O3 — CID 133273498

IUPACmethyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc23)CC1
InChIInChI=1S/C18H18F2N4O3/c1-26-18(25)24-6-4-12(5-7-24)23-16-11(9-21)10-22-15-3-2-13(8-14(15)16)27-17(19)20/h2-3,8,10,12,17H,4-7H2,1H3,(H,22,23)
InChIKeyXUTRLCKXFRUXCA-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.35
Rot. Bonds4

About methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate

methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 133273498) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID133273498
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc23)CC1
InChIInChI=1S/C18H18F2N4O3/c1-26-18(25)24-6-4-12(5-7-24)23-16-11(9-21)10-22-15-3-2-13(8-14(15)16)27-17(19)20/h2-3,8,10,12,17H,4-7H2,1H3,(H,22,23)
InChIKeyXUTRLCKXFRUXCA-UHFFFAOYSA-N
XLogP3.35
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
6-(difluoromethoxy)-4-(6-oxaspiro[4.5]decan-9-ylamino)quinoline-3-carbonitrile
CID 133377746
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
4-[(1-cyclopentylpyrazol-3-yl)methylamino]-6-(difluoromethoxy)quinoline-3-carbonitrile
CID 133386076
6-(difluoromethoxy)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]quinoline-3-carbonitrile
CID 133434055
6-(difluoromethoxy)-4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]quinoline-3-carbonitrile
CID 133437583
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
6-(difluoromethoxy)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]quinoline-3-carbonitrile
CID 100627553
6-(difluoromethoxy)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 133288080
6-(difluoromethoxy)-4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 133294101

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate (CID 133273498) is methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc23)CC1.
What is the InChIKey of methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is XUTRLCKXFRUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-26-18(25)24-6-4-12(5-7-24)23-16-11(9-21)10-22-15-3-2-13(8-14(15)16)27-17(19)20/h2-3,8,10,12,17H,4-7H2,1H3,(H,22,23).
What are the key properties of methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate?
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 376.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 133273498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).