[(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol

C27H30F3N7O — CID 171503458

About [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol

[(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol (PubChem CID 171503458) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol
• PubChem CID: 171503458
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol
• SMILES: C[C@H](c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12)N1CC[C@H]1CO
• InChI: InChI=1S/C27H30F3N7O/c1-15(37-10-9-19(37)13-38)23-25-20(12-21(32-23)27(28,29)30)24(33-34-25)18-8-4-7-17(11-18)22(16-5-3-6-16)26-35-31-14-36(26)2/h4,7-8,11-12,14-16,19,22,38H,3,5-6,9-10,13H2,1-2H3,(H,33,34)/t15-,19+,22-/m1/s1
• InChIKey: BUVIJEZHCZMYHI-QOEFQVSFSA-N
• XLogP: 4.83
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol (CID 171503458) is [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol is C[C@H](c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12)N1CC[C@H]1CO.

What is the InChIKey of [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol?

The InChIKey is BUVIJEZHCZMYHI-QOEFQVSFSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-15(37-10-9-19(37)13-38)23-25-20(12-21(32-23)27(28,29)30)24(33-34-25)18-8-4-7-17(11-18)22(16-5-3-6-16)26-35-31-14-36(26)2/h4,7-8,11-12,14-16,19,22,38H,3,5-6,9-10,13H2,1-2H3,(H,33,34)/t15-,19+,22-/m1/s1.

What are the key properties of [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol?

[(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol has a molecular weight of 525.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol is sourced from PubChem (CID 171503458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).