3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C21H21F5N4O2 — CID 169211772

IUPAC3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3CCOC(C)(C)C3)cc21
InChIInChI=1S/C21H21F5N4O2/c1-20(2)8-10(4-5-32-20)28-15-7-14-12(9-27-15)18(29-30(14)3)11-6-13(21(24,25)26)17(23)19(31)16(11)22/h6-7,9-10,31H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyZCGZZGCFGXQLHL-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.01
Rot. Bonds3

About 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 169211772) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID169211772
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3CCOC(C)(C)C3)cc21
InChIInChI=1S/C21H21F5N4O2/c1-20(2)8-10(4-5-32-20)28-15-7-14-12(9-27-15)18(29-30(14)3)11-6-13(21(24,25)26)17(23)19(31)16(11)22/h6-7,9-10,31H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyZCGZZGCFGXQLHL-UHFFFAOYSA-N
XLogP5.01
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 169211772) is 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3CCOC(C)(C)C3)cc21.
What is the InChIKey of 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is ZCGZZGCFGXQLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-20(2)8-10(4-5-32-20)28-15-7-14-12(9-27-15)18(29-30(14)3)11-6-13(21(24,25)26)17(23)19(31)16(11)22/h6-7,9-10,31H,4-5,8H2,1-3H3,(H,27,28).
What are the key properties of 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 456.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,2-dimethyloxan-4-yl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).