5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H15ClF2N6O4S — CID 59460598

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESN#Cc1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C24H15ClF2N6O4S/c25-15-5-13(2-4-16(15)26)9-29-23(34)18-7-20(33-22(31-18)17(27)10-30-33)24(35)32-19-11-38(36,37)21-6-12(8-28)1-3-14(19)21/h1-7,10,19H,9,11H2,(H,29,34)(H,32,35)
InChIKeyNUMGFXGAPLTRDH-UHFFFAOYSA-N
MW556.94 g/mol
LogP2.72
Rot. Bonds5

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

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460598) has the molecular formula C24H15ClF2N6O4S and a molecular weight of 556.94 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460598
Molecular FormulaC24H15ClF2N6O4S
Molecular Weight556.94 g/mol
Exact Mass556.05
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESN#Cc1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12
InChIInChI=1S/C24H15ClF2N6O4S/c25-15-5-13(2-4-16(15)26)9-29-23(34)18-7-20(33-22(31-18)17(27)10-30-33)24(35)32-19-11-38(36,37)21-6-12(8-28)1-3-14(19)21/h1-7,10,19H,9,11H2,(H,29,34)(H,32,35)
InChIKeyNUMGFXGAPLTRDH-UHFFFAOYSA-N
XLogP2.72
TPSA146.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.94
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460598) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is N#Cc1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2c(F)cnn12.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is NUMGFXGAPLTRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N6O4S/c25-15-5-13(2-4-16(15)26)9-29-23(34)18-7-20(33-22(31-18)17(27)10-30-33)24(35)32-19-11-38(36,37)21-6-12(8-28)1-3-14(19)21/h1-7,10,19H,9,11H2,(H,29,34)(H,32,35).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 556.94 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).