N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H20N4O4S — CID 42376938

IUPACN-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cnn4cccnc24)C3)cc1
InChIInChI=1S/C23H20N4O4S/c1-32(29,30)18-8-6-15(7-9-18)19-5-2-4-16-12-17(31-21(16)19)13-25-23(28)20-14-26-27-11-3-10-24-22(20)27/h2-11,14,17H,12-13H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyCAOPDKMWZGCPRZ-QGZVFWFLSA-N
MW448.50 g/mol
LogP2.53
Rot. Bonds5

About N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 42376938) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID42376938
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cnn4cccnc24)C3)cc1
InChIInChI=1S/C23H20N4O4S/c1-32(29,30)18-8-6-15(7-9-18)19-5-2-4-16-12-17(31-21(16)19)13-25-23(28)20-14-26-27-11-3-10-24-22(20)27/h2-11,14,17H,12-13H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyCAOPDKMWZGCPRZ-QGZVFWFLSA-N
XLogP2.53
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 42376938) is N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cnn4cccnc24)C3)cc1.
What is the InChIKey of N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CAOPDKMWZGCPRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-32(29,30)18-8-6-15(7-9-18)19-5-2-4-16-12-17(31-21(16)19)13-25-23(28)20-14-26-27-11-3-10-24-22(20)27/h2-11,14,17H,12-13H2,1H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 42376938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).