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

C35H33FN6O4 — CID 71226162

IUPAC(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H33FN6O4/c1-45-25-12-11-24(30(19-25)46-2)21-39-33-32-31(26-13-10-23(20-37)17-28(26)36)40-34(42(32)16-14-38-33)27-9-6-15-41(35(43)44)29(27)18-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-17,19,27,29H,6,9,15,18,21H2,1-2H3,(H,38,39)(H,43,44)/t27-,29?/m1/s1
InChIKeyIWAUYWKTTRGOMX-SCBLGKRXSA-N
MW620.69 g/mol
LogP6.51
Rot. Bonds9

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

(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid (PubChem CID 71226162) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
PubChem CID71226162
Molecular FormulaC35H33FN6O4
Molecular Weight620.69 g/mol
Exact Mass620.25
IUPAC Name(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1
InChIInChI=1S/C35H33FN6O4/c1-45-25-12-11-24(30(19-25)46-2)21-39-33-32-31(26-13-10-23(20-37)17-28(26)36)40-34(42(32)16-14-38-33)27-9-6-15-41(35(43)44)29(27)18-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-17,19,27,29H,6,9,15,18,21H2,1-2H3,(H,38,39)(H,43,44)/t27-,29?/m1/s1
InChIKeyIWAUYWKTTRGOMX-SCBLGKRXSA-N
XLogP6.51
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid (CID 71226162) is (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)O)C4Cc4ccccc4)nc(-c4ccc(C#N)cc4F)c23)c(OC)c1.
What is the InChIKey of (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is IWAUYWKTTRGOMX-SCBLGKRXSA-N. The full InChI is InChI=1S/C35H33FN6O4/c1-45-25-12-11-24(30(19-25)46-2)21-39-33-32-31(26-13-10-23(20-37)17-28(26)36)40-34(42(32)16-14-38-33)27-9-6-15-41(35(43)44)29(27)18-22-7-4-3-5-8-22/h3-5,7-8,10-14,16-17,19,27,29H,6,9,15,18,21H2,1-2H3,(H,38,39)(H,43,44)/t27-,29?/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid?
(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 620.69 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).