4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide

C30H32F3N7O4 — CID 123928627

IUPAC4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide
SMILESCOCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3c(N)ncc(COC)n23)C1
InChIInChI=1S/C30H32F3N7O4/c1-30(32,33)19-8-9-35-23(12-19)37-29(42)17-6-7-21(22(31)11-17)25-26-27(34)36-13-20(15-43-2)40(26)28(38-25)18-5-4-10-39(14-18)24(41)16-44-3/h6-9,11-13,18H,4-5,10,14-16H2,1-3H3,(H2,34,36)(H,35,37,42)
InChIKeyAUZJLACPIBFDKI-UHFFFAOYSA-N
MW611.63 g/mol
LogP4.38
Rot. Bonds9

About 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide

4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide (PubChem CID 123928627) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide
PubChem CID123928627
Molecular FormulaC30H32F3N7O4
Molecular Weight611.63 g/mol
Exact Mass611.25
IUPAC Name4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide
SMILESCOCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3c(N)ncc(COC)n23)C1
InChIInChI=1S/C30H32F3N7O4/c1-30(32,33)19-8-9-35-23(12-19)37-29(42)17-6-7-21(22(31)11-17)25-26-27(34)36-13-20(15-43-2)40(26)28(38-25)18-5-4-10-39(14-18)24(41)16-44-3/h6-9,11-13,18H,4-5,10,14-16H2,1-3H3,(H2,34,36)(H,35,37,42)
InChIKeyAUZJLACPIBFDKI-UHFFFAOYSA-N
XLogP4.38
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
CID 121456341
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-1-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 138601054
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-5-methyl-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222735
4-[8-amino-5-chloro-3-(6-methyl-1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145112606
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
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
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-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455850
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-5-phenylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223063
4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222721
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-cyanoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457239

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide?
The IUPAC name of 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide (CID 123928627) is 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide?
The canonical SMILES for 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide is COCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3c(N)ncc(COC)n23)C1.
What is the InChIKey of 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide?
The InChIKey is AUZJLACPIBFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O4/c1-30(32,33)19-8-9-35-23(12-19)37-29(42)17-6-7-21(22(31)11-17)25-26-27(34)36-13-20(15-43-2)40(26)28(38-25)18-5-4-10-39(14-18)24(41)16-44-3/h6-9,11-13,18H,4-5,10,14-16H2,1-3H3,(H2,34,36)(H,35,37,42).
What are the key properties of 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide?
4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 611.63 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1-(2-methoxyacetyl)piperidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide is sourced from PubChem (CID 123928627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).