N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde

C13H17F5N4O — CID 161190178

IUPACN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cnc(NC[C@H]2CCNCC2(F)F)cn1.O=CC(F)(F)F
InChIInChI=1S/C11H16F2N4.C2HF3O/c1-8-4-16-10(6-15-8)17-5-9-2-3-14-7-11(9,12)13;3-2(4,5)1-6/h4,6,9,14H,2-3,5,7H2,1H3,(H,16,17);1H/t9-;/m1./s1
InChIKeyUTPOOBXRZHVSQV-SBSPUUFOSA-N
MW340.30 g/mol
LogP2.19
Rot. Bonds3

About N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde

N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 161190178) has the molecular formula C13H17F5N4O and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde
PubChem CID161190178
Molecular FormulaC13H17F5N4O
Molecular Weight340.30 g/mol
Exact Mass340.13
IUPAC NameN-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cnc(NC[C@H]2CCNCC2(F)F)cn1.O=CC(F)(F)F
InChIInChI=1S/C11H16F2N4.C2HF3O/c1-8-4-16-10(6-15-8)17-5-9-2-3-14-7-11(9,12)13;3-2(4,5)1-6/h4,6,9,14H,2-3,5,7H2,1H3,(H,16,17);1H/t9-;/m1./s1
InChIKeyUTPOOBXRZHVSQV-SBSPUUFOSA-N
XLogP2.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(6-Methylpyrazin-2-yl)piperidine-4-carbaldehyde
CID 18525897
N-(2,2-difluoroethyl)-5-piperidin-4-ylpyrazin-2-amine
CID 95846722
1-[2-(1-Ethylpiperidin-4-yl)ethyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 69915032
N-[[(2S,4S)-4,5-dimethylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 70227072
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
CID 90405043
Tert-butyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107492
tert-butyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107494
N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine;hydrobromide
CID 130298582
N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 130298583
N-[(5,5-difluoro-3-methylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 130341660
N-[[(3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 130341661
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 134541875

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde (CID 161190178) is N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde is Cc1cnc(NC[C@H]2CCNCC2(F)F)cn1.O=CC(F)(F)F.
What is the InChIKey of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is UTPOOBXRZHVSQV-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H16F2N4.C2HF3O/c1-8-4-16-10(6-15-8)17-5-9-2-3-14-7-11(9,12)13;3-2(4,5)1-6/h4,6,9,14H,2-3,5,7H2,1H3,(H,16,17);1H/t9-;/m1./s1.
What are the key properties of N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde?
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 340.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrazin-2-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161190178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).