7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H21ClFN5O4S — CID 24872802

IUPAC7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F
InChIInChI=1S/C25H21ClFN5O4S/c1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23/h3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34)
InChIKeyTYAWRIFXEYOION-UHFFFAOYSA-N
MW541.99 g/mol
LogP3.33
Rot. Bonds5

About 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 24872802) has the molecular formula C25H21ClFN5O4S and a molecular weight of 541.99 g/mol. Its IUPAC name is 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID24872802
Molecular FormulaC25H21ClFN5O4S
Molecular Weight541.99 g/mol
Exact Mass541.10
IUPAC Name7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F
InChIInChI=1S/C25H21ClFN5O4S/c1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23/h3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34)
InChIKeyTYAWRIFXEYOION-UHFFFAOYSA-N
XLogP3.33
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 24872802) is 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F.
What is the InChIKey of 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is TYAWRIFXEYOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O4S/c1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23/h3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34).
What are the key properties of 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 541.99 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 24872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).