N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

C22H20N4O4S — CID 92607412

IUPACN-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESCN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C22H20N4O4S/c1-25(20-14-31(29,30)15-21(20)27)22(28)17-7-9-19(26-12-4-11-24-26)16(13-17)6-8-18-5-2-3-10-23-18/h2-5,7,9-13,20-21,27H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyFSAQGWITNDXBKC-LEWJYISDSA-N
MW436.49 g/mol
LogP0.90
Rot. Bonds3

About N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 92607412) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
PubChem CID92607412
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESCN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C22H20N4O4S/c1-25(20-14-31(29,30)15-21(20)27)22(28)17-7-9-19(26-12-4-11-24-26)16(13-17)6-8-18-5-2-3-10-23-18/h2-5,7,9-13,20-21,27H,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyFSAQGWITNDXBKC-LEWJYISDSA-N
XLogP0.90
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The IUPAC name of N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (CID 92607412) is N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The canonical SMILES for N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The InChIKey is FSAQGWITNDXBKC-LEWJYISDSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-25(20-14-31(29,30)15-21(20)27)22(28)17-7-9-19(26-12-4-11-24-26)16(13-17)6-8-18-5-2-3-10-23-18/h2-5,7,9-13,20-21,27H,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 92607412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).