1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile

C22H24F2N6O — CID 138561789

IUPAC1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile
SMILESCc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(N3CCC(C#N)CC3)cn12
InChIInChI=1S/C22H24F2N6O/c1-13-3-4-15(22(2,31)21(23)24)9-16(13)17-11-27-20-19(26)28-18(12-30(17)20)29-7-5-14(10-25)6-8-29/h3-4,9,11-12,14,21,31H,5-8H2,1-2H3,(H2,26,28)
InChIKeyVQOIAIVUVLWSIK-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.50
Rot. Bonds4

About 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile

1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile (PubChem CID 138561789) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile
PubChem CID138561789
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile
SMILESCc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(N3CCC(C#N)CC3)cn12
InChIInChI=1S/C22H24F2N6O/c1-13-3-4-15(22(2,31)21(23)24)9-16(13)17-11-27-20-19(26)28-18(12-30(17)20)29-7-5-14(10-25)6-8-29/h3-4,9,11-12,14,21,31H,5-8H2,1-2H3,(H2,26,28)
InChIKeyVQOIAIVUVLWSIK-UHFFFAOYSA-N
XLogP3.50
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

TP003
CID 10001434
3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
2-[2-Fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
CID 10000391
4,2-Difluoro-5-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-a]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 10221973
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
2-(5-(6-Fluoroimidazo[1,2-a]pyridin-2-yl)pyridin-3-yl)propan-2-ol
CID 86730379
2-(5-(6-Fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)pyridin-3-yl)propan-2-ol
CID 86730381
6-Fluoro-2-(5-(2-hydroxypropan-2-yl)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 86730382
2-[5-(3-Cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)-3-pyridinyl]propan-2-ol
CID 89471892
3,5-Difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenol
CID 137287267
4-[2-Cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
CID 137301405
3,5-Difluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401399

Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile (CID 138561789) is 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile is Cc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(N3CCC(C#N)CC3)cn12.
What is the InChIKey of 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile?
The InChIKey is VQOIAIVUVLWSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-13-3-4-15(22(2,31)21(23)24)9-16(13)17-11-27-20-19(26)28-18(12-30(17)20)29-7-5-14(10-25)6-8-29/h3-4,9,11-12,14,21,31H,5-8H2,1-2H3,(H2,26,28).
What are the key properties of 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile?
1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 138561789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).