cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol

C28H32F3N7O — CID 171503548

About cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol

cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol (PubChem CID 171503548) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol
• PubChem CID: 171503548
• Molecular Formula: C28H32F3N7O
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.26
• IUPAC Name: cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol
• SMILES: C[C@H](N[C@@H]1CC[C@H](O)C1)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12
• InChI: InChI=1S/C28H32F3N7O/c1-15(33-19-9-10-20(39)12-19)24-26-21(13-22(34-24)28(29,30)31)25(35-36-26)18-8-4-7-17(11-18)23(16-5-3-6-16)27-37-32-14-38(27)2/h4,7-8,11,13-16,19-20,23,33,39H,3,5-6,9-10,12H2,1-2H3,(H,35,36)/t15-,19+,20-,23+/m0/s1
• InChIKey: BGJSOVPITAHPQI-IXHQSITISA-N
• XLogP: 5.27
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol?

The IUPAC name of cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol (CID 171503548) is cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol.

What is the SMILES notation for cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol?

The canonical SMILES for cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol is C[C@H](N[C@@H]1CC[C@H](O)C1)c1nc(C(F)(F)F)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12.

What is the InChIKey of cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol?

The InChIKey is BGJSOVPITAHPQI-IXHQSITISA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-15(33-19-9-10-20(39)12-19)24-26-21(13-22(34-24)28(29,30)31)25(35-36-26)18-8-4-7-17(11-18)23(16-5-3-6-16)27-37-32-14-38(27)2/h4,7-8,11,13-16,19-20,23,33,39H,3,5-6,9-10,12H2,1-2H3,(H,35,36)/t15-,19+,20-,23+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol?

cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol has a molecular weight of 539.61 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1S)-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]cyclopentan-1-ol is sourced from PubChem (CID 171503548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).