2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid

C31H33N9O3 — CID 175081476

IUPAC2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid
SMILESCNC(=O)N1CCn2c(C3CN(C(=O)O)C3Cc3ccccc3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
InChIInChI=1S/C31H33N9O3/c1-32-30(41)38-11-12-39-26(18-38)28(20-9-10-24-22(14-20)27(35-37(24)3)21-15-33-36(2)16-21)34-29(39)23-17-40(31(42)43)25(23)13-19-7-5-4-6-8-19/h4-10,14-16,23,25H,11-13,17-18H2,1-3H3,(H,32,41)(H,42,43)
InChIKeyYJUAWXOQBZHEKS-UHFFFAOYSA-N
MW579.67 g/mol
LogP3.68
Rot. Bonds5

About 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid

2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid (PubChem CID 175081476) has the molecular formula C31H33N9O3 and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid
PubChem CID175081476
Molecular FormulaC31H33N9O3
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Name2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid
SMILESCNC(=O)N1CCn2c(C3CN(C(=O)O)C3Cc3ccccc3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
InChIInChI=1S/C31H33N9O3/c1-32-30(41)38-11-12-39-26(18-38)28(20-9-10-24-22(14-20)27(35-37(24)3)21-15-33-36(2)16-21)34-29(39)23-17-40(31(42)43)25(23)13-19-7-5-4-6-8-19/h4-10,14-16,23,25H,11-13,17-18H2,1-3H3,(H,32,41)(H,42,43)
InChIKeyYJUAWXOQBZHEKS-UHFFFAOYSA-N
XLogP3.68
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid (CID 175081476) is 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid is CNC(=O)N1CCn2c(C3CN(C(=O)O)C3Cc3ccccc3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.
What is the InChIKey of 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid?
The InChIKey is YJUAWXOQBZHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O3/c1-32-30(41)38-11-12-39-26(18-38)28(20-9-10-24-22(14-20)27(35-37(24)3)21-15-33-36(2)16-21)34-29(39)23-17-40(31(42)43)25(23)13-19-7-5-4-6-8-19/h4-10,14-16,23,25H,11-13,17-18H2,1-3H3,(H,32,41)(H,42,43).
What are the key properties of 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid?
2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[7-(methylcarbamoyl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175081476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).