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

C24H19F3N6O5S — CID 91375169

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

3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91375169) has the molecular formula C24H19F3N6O5S and a molecular weight of 560.51 g/mol. Its IUPAC name is 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 91375169
• Molecular Formula: C24H19F3N6O5S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.11
• IUPAC Name: 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: Cn1cc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C24H19F3N6O5S/c1-33-9-15(32-16-10-39(37,38)17-7-13(23(35)36)2-3-14(16)17)19-21(33)20(31-11-30-19)22(34)29-8-12-4-5-28-18(6-12)24(25,26)27/h2-7,9,11,16,32H,8,10H2,1H3,(H,29,34)(H,35,36)
• InChIKey: INZJCDSOENYLFI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 156.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91375169) is 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

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

The canonical SMILES for 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cn1cc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.

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

The InChIKey is INZJCDSOENYLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O5S/c1-33-9-15(32-16-10-39(37,38)17-7-13(23(35)36)2-3-14(16)17)19-21(33)20(31-11-30-19)22(34)29-8-12-4-5-28-18(6-12)24(25,26)27/h2-7,9,11,16,32H,8,10H2,1H3,(H,29,34)(H,35,36).

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

3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 560.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91375169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).