2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol

C31H28F2N6O2S — CID 176703545

About 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol

2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol (PubChem CID 176703545) has the molecular formula C31H28F2N6O2S and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol
• PubChem CID: 176703545
• Molecular Formula: C31H28F2N6O2S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol
• SMILES: CC1NCC(C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc21
• InChI: InChI=1S/C31H28F2N6O2S/c1-16-14-34-17(2)25-13-24(37-39(16)25)30-28(27-22(33)11-20(32)12-26(27)41-8-7-40)31-21(6-9-42-31)29(35-30)18-4-5-19-15-38(3)36-23(19)10-18/h4-6,9-13,15-17,34,40H,7-8,14H2,1-3H3
• InChIKey: LAQBMCBRLZTUKP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 90.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol?

The IUPAC name of 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol (CID 176703545) is 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol.

What is the SMILES notation for 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol?

The canonical SMILES for 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol is CC1NCC(C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc21.

What is the InChIKey of 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol?

The InChIKey is LAQBMCBRLZTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O2S/c1-16-14-34-17(2)25-13-24(37-39(16)25)30-28(27-22(33)11-20(32)12-26(27)41-8-7-40)31-21(6-9-42-31)29(35-30)18-4-5-19-15-38(3)36-23(19)10-18/h4-6,9-13,15-17,34,40H,7-8,14H2,1-3H3.

What are the key properties of 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol?

2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol has a molecular weight of 586.67 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]ethanol is sourced from PubChem (CID 176703545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).