7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one

C20H17F5N6O2 — CID 163234892

IUPAC7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC4(CC3)CNC4=O)nc21
InChIInChI=1S/C20H17F5N6O2/c1-30-16-10(7-26-18(28-16)31-4-2-19(3-5-31)8-27-17(19)33)14(29-30)9-6-11(20(23,24)25)13(22)15(32)12(9)21/h6-7,32H,2-5,8H2,1H3,(H,27,33)
InChIKeyHRRBMFHZHTVHGM-UHFFFAOYSA-N
MW468.39 g/mol
LogP2.75
Rot. Bonds2

About 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one

7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 163234892) has the molecular formula C20H17F5N6O2 and a molecular weight of 468.39 g/mol. Its IUPAC name is 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID163234892
Molecular FormulaC20H17F5N6O2
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Name7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC4(CC3)CNC4=O)nc21
InChIInChI=1S/C20H17F5N6O2/c1-30-16-10(7-26-18(28-16)31-4-2-19(3-5-31)8-27-17(19)33)14(29-30)9-6-11(20(23,24)25)13(22)15(32)12(9)21/h6-7,32H,2-5,8H2,1H3,(H,27,33)
InChIKeyHRRBMFHZHTVHGM-UHFFFAOYSA-N
XLogP2.75
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one (CID 163234892) is 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC4(CC3)CNC4=O)nc21.
What is the InChIKey of 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is HRRBMFHZHTVHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N6O2/c1-30-16-10(7-26-18(28-16)31-4-2-19(3-5-31)8-27-17(19)33)14(29-30)9-6-11(20(23,24)25)13(22)15(32)12(9)21/h6-7,32H,2-5,8H2,1H3,(H,27,33).
What are the key properties of 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one?
7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 468.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 163234892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).