N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide

C22H17F3N6O — CID 155538806

IUPACN-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cc3)ccc2F)Cn2cnc(C(F)F)c2C(N)=N1
InChIInChI=1S/C22H17F3N6O/c1-22(10-31-11-28-17(19(24)25)18(31)20(27)30-22)15-8-14(6-7-16(15)23)29-21(32)13-4-2-12(9-26)3-5-13/h2-8,11,19H,10H2,1H3,(H2,27,30)(H,29,32)/t22-/m0/s1
InChIKeyVNTYARFSJRGDMJ-QFIPXVFZSA-N
MW438.41 g/mol
LogP3.72
Rot. Bonds4

About N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide

N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide (PubChem CID 155538806) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
PubChem CID155538806
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC NameN-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cc3)ccc2F)Cn2cnc(C(F)F)c2C(N)=N1
InChIInChI=1S/C22H17F3N6O/c1-22(10-31-11-28-17(19(24)25)18(31)20(27)30-22)15-8-14(6-7-16(15)23)29-21(32)13-4-2-12(9-26)3-5-13/h2-8,11,19H,10H2,1H3,(H2,27,30)(H,29,32)/t22-/m0/s1
InChIKeyVNTYARFSJRGDMJ-QFIPXVFZSA-N
XLogP3.72
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide?
The IUPAC name of N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide (CID 155538806) is N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide.
What is the SMILES notation for N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide?
The canonical SMILES for N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cc3)ccc2F)Cn2cnc(C(F)F)c2C(N)=N1.
What is the InChIKey of N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide?
The InChIKey is VNTYARFSJRGDMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-22(10-31-11-28-17(19(24)25)18(31)20(27)30-22)15-8-14(6-7-16(15)23)29-21(32)13-4-2-12(9-26)3-5-13/h2-8,11,19H,10H2,1H3,(H2,27,30)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide?
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide has a molecular weight of 438.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide is sourced from PubChem (CID 155538806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).