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

C35H35FN6O5 — CID 90311563

IUPACbenzyl (3R)-3-[1-(4-carbamoyl-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)=O)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H35FN6O5/c1-45-26-12-10-24(29(18-26)46-2)19-39-33-31-30(27-13-11-23(32(37)43)17-28(27)36)40-34(42(31)16-14-38-33)25-9-6-15-41(20-25)35(44)47-21-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-18,25H,6,9,15,19-21H2,1-2H3,(H2,37,43)(H,38,39)/t25-/m1/s1
InChIKeyJPIVLSLWIDWAMK-RUZDIDTESA-N
MW638.70 g/mol
LogP5.78
Rot. Bonds10

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

benzyl (3R)-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 90311563) has the molecular formula C35H35FN6O5 and a molecular weight of 638.70 g/mol. Its IUPAC name is benzyl (3R)-3-[1-(4-carbamoyl-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-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID90311563
Molecular FormulaC35H35FN6O5
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Namebenzyl (3R)-3-[1-(4-carbamoyl-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)=O)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H35FN6O5/c1-45-26-12-10-24(29(18-26)46-2)19-39-33-31-30(27-13-11-23(32(37)43)17-28(27)36)40-34(42(31)16-14-38-33)25-9-6-15-41(20-25)35(44)47-21-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-18,25H,6,9,15,19-21H2,1-2H3,(H2,37,43)(H,38,39)/t25-/m1/s1
InChIKeyJPIVLSLWIDWAMK-RUZDIDTESA-N
XLogP5.78
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (3R)-3-[1-(4-carbamoyl-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-carbamoyl-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-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 90311563) is benzyl (3R)-3-[1-(4-carbamoyl-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-carbamoyl-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-carbamoyl-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)=O)cc4F)c23)c(OC)c1.
What is the InChIKey of benzyl (3R)-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is JPIVLSLWIDWAMK-RUZDIDTESA-N. The full InChI is InChI=1S/C35H35FN6O5/c1-45-26-12-10-24(29(18-26)46-2)19-39-33-31-30(27-13-11-23(32(37)43)17-28(27)36)40-34(42(31)16-14-38-33)25-9-6-15-41(20-25)35(44)47-21-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-18,25H,6,9,15,19-21H2,1-2H3,(H2,37,43)(H,38,39)/t25-/m1/s1.
What are the key properties of benzyl (3R)-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).