7-[(1R)-1-[(3R)-3-methylpiperidin-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

C28H32F3N7O — CID 171503554

IUPAC7-[(1R)-1-[(3R)-3-methylpiperidin-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
SMILESC[C@@H]1CCCN([C@H](C)c2nc(C(F)(F)F)cc3c(-c4cccc(C5(Cc6nncn6C)COC5)c4)n[nH]c23)C1
InChIInChI=1S/C28H32F3N7O/c1-17-6-5-9-38(13-17)18(2)24-26-21(11-22(33-24)28(29,30)31)25(35-36-26)19-7-4-8-20(10-19)27(14-39-15-27)12-23-34-32-16-37(23)3/h4,7-8,10-11,16-18H,5-6,9,12-15H2,1-3H3,(H,35,36)/t17-,18-/m1/s1
InChIKeyPPBCFJICAZDPAS-QZTJIDSGSA-N
MW539.61 g/mol
LogP5.08
Rot. Bonds6

About 7-[(1R)-1-[(3R)-3-methylpiperidin-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-[(1R)-1-[(3R)-3-methylpiperidin-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 171503554) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 7-[(1R)-1-[(3R)-3-methylpiperidin-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 Name7-[(1R)-1-[(3R)-3-methylpiperidin-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 CID171503554
Molecular FormulaC28H32F3N7O
Molecular Weight539.61 g/mol
Exact Mass539.26
IUPAC Name7-[(1R)-1-[(3R)-3-methylpiperidin-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
SMILESC[C@@H]1CCCN([C@H](C)c2nc(C(F)(F)F)cc3c(-c4cccc(C5(Cc6nncn6C)COC5)c4)n[nH]c23)C1
InChIInChI=1S/C28H32F3N7O/c1-17-6-5-9-38(13-17)18(2)24-26-21(11-22(33-24)28(29,30)31)25(35-36-26)19-7-4-8-20(10-19)27(14-39-15-27)12-23-34-32-16-37(23)3/h4,7-8,10-11,16-18H,5-6,9,12-15H2,1-3H3,(H,35,36)/t17-,18-/m1/s1
InChIKeyPPBCFJICAZDPAS-QZTJIDSGSA-N
XLogP5.08
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[(3R)-3-methylpiperidin-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-[(1R)-1-[(3R)-3-methylpiperidin-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 171503554) is 7-[(1R)-1-[(3R)-3-methylpiperidin-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-[(1R)-1-[(3R)-3-methylpiperidin-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-[(1R)-1-[(3R)-3-methylpiperidin-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]1CCCN([C@H](C)c2nc(C(F)(F)F)cc3c(-c4cccc(C5(Cc6nncn6C)COC5)c4)n[nH]c23)C1.
What is the InChIKey of 7-[(1R)-1-[(3R)-3-methylpiperidin-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 PPBCFJICAZDPAS-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-17-6-5-9-38(13-17)18(2)24-26-21(11-22(33-24)28(29,30)31)25(35-36-26)19-7-4-8-20(10-19)27(14-39-15-27)12-23-34-32-16-37(23)3/h4,7-8,10-11,16-18H,5-6,9,12-15H2,1-3H3,(H,35,36)/t17-,18-/m1/s1.
What are the key properties of 7-[(1R)-1-[(3R)-3-methylpiperidin-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-[(1R)-1-[(3R)-3-methylpiperidin-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 539.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[(3R)-3-methylpiperidin-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 171503554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).