3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine

C26H26F5N7O — CID 171503378

IUPAC3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine
SMILESC[C@@H](NC1CC(F)(F)C1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12
InChIInChI=1S/C26H26F5N7O/c1-14(33-17-8-25(27,28)9-17)21-23-18(7-19(34-21)26(29,30)31)22(36-37-23)15-4-3-5-16(6-15)24(11-39-12-24)10-20-35-32-13-38(20)2/h3-7,13-14,17,33H,8-12H2,1-2H3,(H,36,37)/t14-/m1/s1
InChIKeyXVZTUBAEMAJBLI-CQSZACIVSA-N
MW547.53 g/mol
LogP4.73
Rot. Bonds7

About 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine

3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine (PubChem CID 171503378) has the molecular formula C26H26F5N7O and a molecular weight of 547.53 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine
PubChem CID171503378
Molecular FormulaC26H26F5N7O
Molecular Weight547.53 g/mol
Exact Mass547.21
IUPAC Name3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine
SMILESC[C@@H](NC1CC(F)(F)C1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12
InChIInChI=1S/C26H26F5N7O/c1-14(33-17-8-25(27,28)9-17)21-23-18(7-19(34-21)26(29,30)31)22(36-37-23)15-4-3-5-16(6-15)24(11-39-12-24)10-20-35-32-13-38(20)2/h3-7,13-14,17,33H,8-12H2,1-2H3,(H,36,37)/t14-/m1/s1
InChIKeyXVZTUBAEMAJBLI-CQSZACIVSA-N
XLogP4.73
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine?
The IUPAC name of 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine (CID 171503378) is 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine?
The canonical SMILES for 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine is C[C@@H](NC1CC(F)(F)C1)c1nc(C(F)(F)F)cc2c(-c3cccc(C4(Cc5nncn5C)COC4)c3)n[nH]c12.
What is the InChIKey of 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine?
The InChIKey is XVZTUBAEMAJBLI-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26F5N7O/c1-14(33-17-8-25(27,28)9-17)21-23-18(7-19(34-21)26(29,30)31)22(36-37-23)15-4-3-5-16(6-15)24(11-39-12-24)10-20-35-32-13-38(20)2/h3-7,13-14,17,33H,8-12H2,1-2H3,(H,36,37)/t14-/m1/s1.
What are the key properties of 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine?
3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine has a molecular weight of 547.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1R)-1-[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]cyclobutan-1-amine is sourced from PubChem (CID 171503378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).