3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H24F5N5O5 — CID 170431609

About 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 170431609) has the molecular formula C27H24F5N5O5 and a molecular weight of 593.51 g/mol. Its IUPAC name is 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 170431609
• Molecular Formula: C27H24F5N5O5
• Molecular Weight: 593.51 g/mol
• Exact Mass: 593.17
• IUPAC Name: 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(Oc1cc(-n2nc(C(F)(F)F)c3c2N(CC24CC(C(=O)O)(C2)C4)CCC3)cnn1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C27H24F5N5O5/c1-14(15-4-5-18-19(7-15)42-27(31,32)41-18)40-20-8-16(9-33-34-20)37-22-17(21(35-37)26(28,29)30)3-2-6-36(22)13-24-10-25(11-24,12-24)23(38)39/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,38,39)
• InChIKey: WIZYELLKVQGQRV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 111.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 170431609) is 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(Oc1cc(-n2nc(C(F)(F)F)c3c2N(CC24CC(C(=O)O)(C2)C4)CCC3)cnn1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is WIZYELLKVQGQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O5/c1-14(15-4-5-18-19(7-15)42-27(31,32)41-18)40-20-8-16(9-33-34-20)37-22-17(21(35-37)26(28,29)30)3-2-6-36(22)13-24-10-25(11-24,12-24)23(38)39/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,38,39).

What are the key properties of 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 593.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 170431609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).