2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol

C27H20ClF6N5O2 — CID 58110874

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol

2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol (PubChem CID 58110874) has the molecular formula C27H20ClF6N5O2 and a molecular weight of 595.93 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol
• PubChem CID: 58110874
• Molecular Formula: C27H20ClF6N5O2
• Molecular Weight: 595.93 g/mol
• Exact Mass: 595.12
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol
• SMILES: COc1cc(-c2nnc3n(C(CO)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H20ClF6N5O2/c1-14-10-38(13-35-14)21-4-3-15(7-23(21)41-2)24-20-9-19(28)11-39(25(20)37-36-24)22(12-40)16-5-17(26(29,30)31)8-18(6-16)27(32,33)34/h3-11,13,22,40H,12H2,1-2H3
• InChIKey: GIMQPTAKRVCFLS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.93
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol (CID 58110874) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol is COc1cc(-c2nnc3n(C(CO)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol?

The InChIKey is GIMQPTAKRVCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6N5O2/c1-14-10-38(13-35-14)21-4-3-15(7-23(21)41-2)24-20-9-19(28)11-39(25(20)37-36-24)22(12-40)16-5-17(26(29,30)31)8-18(6-16)27(32,33)34/h3-11,13,22,40H,12H2,1-2H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol?

2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol has a molecular weight of 595.93 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]ethanol is sourced from PubChem (CID 58110874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).