tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

C16H21F2N5O2 — CID 134554675

IUPACtert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cnc(C#N)cn2)C(F)(F)C1
InChIInChI=1S/C16H21F2N5O2/c1-15(2,3)25-14(24)23-5-4-11(16(17,18)10-23)7-21-13-9-20-12(6-19)8-22-13/h8-9,11H,4-5,7,10H2,1-3H3,(H,21,22)
InChIKeyAEBUWLNUQDRIPU-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 134554675) has the molecular formula C16H21F2N5O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID134554675
Molecular FormulaC16H21F2N5O2
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Nametert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cnc(C#N)cn2)C(F)(F)C1
InChIInChI=1S/C16H21F2N5O2/c1-15(2,3)25-14(24)23-5-4-11(16(17,18)10-23)7-21-13-9-20-12(6-19)8-22-13/h8-9,11H,4-5,7,10H2,1-3H3,(H,21,22)
InChIKeyAEBUWLNUQDRIPU-UHFFFAOYSA-N
XLogP2.65
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridine-3-carboxylate
CID 59613326
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 143784518
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 168885310
tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 134554675) is tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cnc(C#N)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is AEBUWLNUQDRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2/c1-15(2,3)25-14(24)23-5-4-11(16(17,18)10-23)7-21-13-9-20-12(6-19)8-22-13/h8-9,11H,4-5,7,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 134554675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).