benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C35H33FN6O4 — CID 71226607

IUPACbenzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H33FN6O4/c1-44-27-12-11-25(30(18-27)45-2)20-39-33-32-31(28-13-10-24(19-37)17-29(28)36)40-34(42(32)16-14-38-33)26-9-6-15-41(21-26)35(43)46-22-23-7-4-3-5-8-23/h3-5,7-8,10-14,16-18,26H,6,9,15,20-22H2,1-2H3,(H,38,39)/t26-/m1/s1
InChIKeyKYJOTGCCVYRETA-AREMUKBSSA-N
MW620.69 g/mol
LogP6.55
Rot. Bonds9

About benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 71226607) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID71226607
Molecular FormulaC35H33FN6O4
Molecular Weight620.69 g/mol
Exact Mass620.25
IUPAC Namebenzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H33FN6O4/c1-44-27-12-11-25(30(18-27)45-2)20-39-33-32-31(28-13-10-24(19-37)17-29(28)36)40-34(42(32)16-14-38-33)26-9-6-15-41(21-26)35(43)46-22-23-7-4-3-5-8-23/h3-5,7-8,10-14,16-18,26H,6,9,15,20-22H2,1-2H3,(H,38,39)/t26-/m1/s1
InChIKeyKYJOTGCCVYRETA-AREMUKBSSA-N
XLogP6.55
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 71226607) is benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1.
What is the InChIKey of benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is KYJOTGCCVYRETA-AREMUKBSSA-N. The full InChI is InChI=1S/C35H33FN6O4/c1-44-27-12-11-25(30(18-27)45-2)20-39-33-32-31(28-13-10-24(19-37)17-29(28)36)40-34(42(32)16-14-38-33)26-9-6-15-41(21-26)35(43)46-22-23-7-4-3-5-8-23/h3-5,7-8,10-14,16-18,26H,6,9,15,20-22H2,1-2H3,(H,38,39)/t26-/m1/s1.
What are the key properties of benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 620.69 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).