3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C23H18F3N7O5S — CID 91203744

About 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91203744) has the molecular formula C23H18F3N7O5S and a molecular weight of 561.50 g/mol. Its IUPAC name is 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 91203744
• Molecular Formula: C23H18F3N7O5S
• Molecular Weight: 561.50 g/mol
• Exact Mass: 561.10
• IUPAC Name: 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: Cn1nc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C23H18F3N7O5S/c1-33-19-17(20(32-33)31-14-9-39(37,38)15-7-12(22(35)36)2-3-13(14)15)29-10-30-18(19)21(34)28-8-11-4-5-27-16(6-11)23(24,25)26/h2-7,10,14H,8-9H2,1H3,(H,28,34)(H,31,32)(H,35,36)
• InChIKey: JDEGDNBOERWBJY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 169.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The IUPAC name of 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91203744) is 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

What is the SMILES notation for 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The canonical SMILES for 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cn1nc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.

What is the InChIKey of 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The InChIKey is JDEGDNBOERWBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O5S/c1-33-19-17(20(32-33)31-14-9-39(37,38)15-7-12(22(35)36)2-3-13(14)15)29-10-30-18(19)21(34)28-8-11-4-5-27-16(6-11)23(24,25)26/h2-7,10,14H,8-9H2,1H3,(H,28,34)(H,31,32)(H,35,36).

What are the key properties of 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 561.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91203744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).