2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid

C22H23N5O5 — CID 91384926

IUPAC2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1nc(C(=O)O)n2nccc2n1
InChIInChI=1S/C22H23N5O5/c1-11-12-7-8-15(14(12)6-5-13(11)21(31)32-22(2,3)4)24-19(28)17-25-16-9-10-23-27(16)18(26-17)20(29)30/h5-6,9-10,15H,7-8H2,1-4H3,(H,24,28)(H,29,30)/t15-/m0/s1
InChIKeySOAVMBSFGZVQTM-HNNXBMFYSA-N
MW437.46 g/mol
LogP2.50
Rot. Bonds4

About 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid

2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid (PubChem CID 91384926) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
PubChem CID91384926
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1nc(C(=O)O)n2nccc2n1
InChIInChI=1S/C22H23N5O5/c1-11-12-7-8-15(14(12)6-5-13(11)21(31)32-22(2,3)4)24-19(28)17-25-16-9-10-23-27(16)18(26-17)20(29)30/h5-6,9-10,15H,7-8H2,1-4H3,(H,24,28)(H,29,30)/t15-/m0/s1
InChIKeySOAVMBSFGZVQTM-HNNXBMFYSA-N
XLogP2.50
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?
The IUPAC name of 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid (CID 91384926) is 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?
The canonical SMILES for 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1nc(C(=O)O)n2nccc2n1.
What is the InChIKey of 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?
The InChIKey is SOAVMBSFGZVQTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-11-12-7-8-15(14(12)6-5-13(11)21(31)32-22(2,3)4)24-19(28)17-25-16-9-10-23-27(16)18(26-17)20(29)30/h5-6,9-10,15H,7-8H2,1-4H3,(H,24,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?
2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid is sourced from PubChem (CID 91384926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).