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

C22H16F3N7O5S — CID 91465880

IUPAC1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C22H16F3N7O5S/c23-22(24,25)15-5-10(3-4-26-15)7-27-20(33)18-16-17(28-9-29-18)19(32-31-16)30-13-8-38(36,37)14-6-11(21(34)35)1-2-12(13)14/h1-6,9,13H,7-8H2,(H,27,33)(H,34,35)(H2,30,31,32)
InChIKeyPJWWLSAVWJRLHN-UHFFFAOYSA-N
MW547.48 g/mol
LogP2.34
Rot. Bonds6

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

1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91465880) has the molecular formula C22H16F3N7O5S and a molecular weight of 547.48 g/mol. Its IUPAC name is 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID91465880
Molecular FormulaC22H16F3N7O5S
Molecular Weight547.48 g/mol
Exact Mass547.09
IUPAC Name1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C22H16F3N7O5S/c23-22(24,25)15-5-10(3-4-26-15)7-27-20(33)18-16-17(28-9-29-18)19(32-31-16)30-13-8-38(36,37)14-6-11(21(34)35)1-2-12(13)14/h1-6,9,13H,7-8H2,(H,27,33)(H,34,35)(H2,30,31,32)
InChIKeyPJWWLSAVWJRLHN-UHFFFAOYSA-N
XLogP2.34
TPSA179.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[[5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 12000986
3-[[5-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 59461580
3-[[7-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 71172846
4-[[7-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
CID 91116740
3-[[7-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 91145081
4-[1-[[7-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
CID 91154863
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
3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 91208511
3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 91235875
4-[1-[[1-Methyl-7-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
CID 91240227
4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 91295912
3-[[5-Methyl-4-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
CID 91375169

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91465880) is 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12.
What is the InChIKey of 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is PJWWLSAVWJRLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O5S/c23-22(24,25)15-5-10(3-4-26-15)7-27-20(33)18-16-17(28-9-29-18)19(32-31-16)30-13-8-38(36,37)14-6-11(21(34)35)1-2-12(13)14/h1-6,9,13H,7-8H2,(H,27,33)(H,34,35)(H2,30,31,32).
What are the key properties of 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 547.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91465880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).