3-[[(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]amino]cyclobutan-1-ol

C27H30F3N7O — CID 171503389

About 3-[[(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]amino]cyclobutan-1-ol

3-[[(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]amino]cyclobutan-1-ol (PubChem CID 171503389) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[[(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]amino]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[(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]amino]cyclobutan-1-ol
• PubChem CID: 171503389
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: 3-[[(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]amino]cyclobutan-1-ol
• SMILES: C[C@@H](NC1CC(O)C1)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12
• InChI: InChI=1S/C27H30F3N7O/c1-14(32-18-10-19(38)11-18)23-25-20(12-21(33-23)27(28,29)30)24(34-35-25)17-8-4-7-16(9-17)22(15-5-3-6-15)26-36-31-13-37(26)2/h4,7-9,12-15,18-19,22,32,38H,3,5-6,10-11H2,1-2H3,(H,34,35)/t14-,18?,19?,22-/m1/s1
• InChIKey: LAYKBXBPTOSTNT-RGTZFPKYSA-N
• XLogP: 4.88
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• 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	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(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]amino]cyclobutan-1-ol?

The IUPAC name of 3-[[(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]amino]cyclobutan-1-ol (CID 171503389) is 3-[[(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]amino]cyclobutan-1-ol.

What is the SMILES notation for 3-[[(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]amino]cyclobutan-1-ol?

The canonical SMILES for 3-[[(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]amino]cyclobutan-1-ol is C[C@@H](NC1CC(O)C1)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12.

What is the InChIKey of 3-[[(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]amino]cyclobutan-1-ol?

The InChIKey is LAYKBXBPTOSTNT-RGTZFPKYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-14(32-18-10-19(38)11-18)23-25-20(12-21(33-23)27(28,29)30)24(34-35-25)17-8-4-7-16(9-17)22(15-5-3-6-15)26-36-31-13-37(26)2/h4,7-9,12-15,18-19,22,32,38H,3,5-6,10-11H2,1-2H3,(H,34,35)/t14-,18?,19?,22-/m1/s1.

What are the key properties of 3-[[(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]amino]cyclobutan-1-ol?

3-[[(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]amino]cyclobutan-1-ol has a molecular weight of 525.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(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]amino]cyclobutan-1-ol is sourced from PubChem (CID 171503389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).