7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine

C26H26F5N7O — CID 171503445

About 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine

7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 171503445) has the molecular formula C26H26F5N7O and a molecular weight of 547.53 g/mol. Its IUPAC name is 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 171503445
• Molecular Formula: C26H26F5N7O
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.21
• IUPAC Name: 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C[C@@H](c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12)N1CCC(F)(F)C1
• InChI: InChI=1S/C26H26F5N7O/c1-15(38-7-6-25(27,28)11-38)21-23-18(9-19(33-21)26(29,30)31)22(35-36-23)16-4-3-5-17(8-16)24(12-39-13-24)10-20-34-32-14-37(20)2/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H,35,36)/t15-/m0/s1
• InChIKey: RQCRMFHXFQUUCF-HNNXBMFYSA-N
• XLogP: 4.68
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine (CID 171503445) is 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine is C[C@@H](c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12)N1CCC(F)(F)C1.

What is the InChIKey of 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is RQCRMFHXFQUUCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26F5N7O/c1-15(38-7-6-25(27,28)11-38)21-23-18(9-19(33-21)26(29,30)31)22(35-36-23)16-4-3-5-17(8-16)24(12-39-13-24)10-20-34-32-14-37(20)2/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H,35,36)/t15-/m0/s1.

What are the key properties of 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?

7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 547.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 171503445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).