1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C31H34F3N5O2 — CID 145113844

IUPAC1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)(O)c4cccc(C(F)F)c4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C31H34F3N5O2/c1-30(2,3)29(40)38-13-6-8-19(17-38)28-37-24(25-27(35)36-12-14-39(25)28)22-11-10-21(16-23(22)32)31(4,41)20-9-5-7-18(15-20)26(33)34/h5,7,9-12,14-16,19,26,41H,6,8,13,17H2,1-4H3,(H2,35,36)/t19-,31?/m1/s1
InChIKeyYVNZAVPIXJXQJJ-MFUYNUFSSA-N
MW565.64 g/mol
LogP6.06
Rot. Bonds5

About 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 145113844) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID145113844
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Name1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)(O)c4cccc(C(F)F)c4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C31H34F3N5O2/c1-30(2,3)29(40)38-13-6-8-19(17-38)28-37-24(25-27(35)36-12-14-39(25)28)22-11-10-21(16-23(22)32)31(4,41)20-9-5-7-18(15-20)26(33)34/h5,7,9-12,14-16,19,26,41H,6,8,13,17H2,1-4H3,(H2,35,36)/t19-,31?/m1/s1
InChIKeyYVNZAVPIXJXQJJ-MFUYNUFSSA-N
XLogP6.06
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,8aS)-6-[8-amino-1-[2-(difluoromethyl)-4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477050
3-cyclobutyl-1-[2-fluoro-4-(1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 143899191
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464780
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
CID 162672852
1-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]cyclopropane-1-carboxylic acid
CID 121455691
4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222837
4-[8-amino-3-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223186
(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one
CID 140930518
(1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 121456198
4-[8-amino-3-[1-(2,2-difluorobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222879
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-ethylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464625
2-[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-fluorophenyl]benzaldehyde
CID 87657013

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 145113844) is 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)(O)c4cccc(C(F)F)c4)cc3F)c3c(N)nccn23)C1.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YVNZAVPIXJXQJJ-MFUYNUFSSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-30(2,3)29(40)38-13-6-8-19(17-38)28-37-24(25-27(35)36-12-14-39(25)28)22-11-10-21(16-23(22)32)31(4,41)20-9-5-7-18(15-20)26(33)34/h5,7,9-12,14-16,19,26,41H,6,8,13,17H2,1-4H3,(H2,35,36)/t19-,31?/m1/s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 565.64 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 145113844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).