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

C23H20N4O4S — CID 42331071

IUPACN-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cnn4cccnc24)O3)cc1
InChIInChI=1S/C23H20N4O4S/c1-32(29,30)19-6-3-15(4-7-19)16-5-8-21-17(11-16)12-18(31-21)13-25-23(28)20-14-26-27-10-2-9-24-22(20)27/h2-11,14,18H,12-13H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyFUKYRLWGSMPRPG-SFHVURJKSA-N
MW448.50 g/mol
LogP2.53
Rot. Bonds5

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

N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 42331071) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID42331071
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cnn4cccnc24)O3)cc1
InChIInChI=1S/C23H20N4O4S/c1-32(29,30)19-6-3-15(4-7-19)16-5-8-21-17(11-16)12-18(31-21)13-25-23(28)20-14-26-27-10-2-9-24-22(20)27/h2-11,14,18H,12-13H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyFUKYRLWGSMPRPG-SFHVURJKSA-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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Related Compounds

N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42376938
2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 45189912
N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 42330235
2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42272579
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 45193067
(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
CID 124751640
1-(4-chlorophenyl)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 45192412
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
CID 45180649
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42212547

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 42331071) is N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cnn4cccnc24)O3)cc1.
What is the InChIKey of N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FUKYRLWGSMPRPG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-32(29,30)19-6-3-15(4-7-19)16-5-8-21-17(11-16)12-18(31-21)13-25-23(28)20-14-26-27-10-2-9-24-22(20)27/h2-11,14,18H,12-13H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[[(2S)-5-(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-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 42331071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).