2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol

C20H19F5N6O3S — CID 163233966

About 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233966) has the molecular formula C20H19F5N6O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol
• PubChem CID: 163233966
• Molecular Formula: C20H19F5N6O3S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol
• SMILES: Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)CC34CC4)nc12
• InChI: InChI=1S/C20H19F5N6O3S/c1-10-16-13(31(28-10)12-7-11(20(23,24)25)14(21)17(32)15(12)22)8-26-18(27-16)30-6-5-29(35(2,33)34)9-19(30)3-4-19/h7-8,32H,3-6,9H2,1-2H3
• InChIKey: DVULFLSWAJFRFC-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?

The IUPAC name of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol (CID 163233966) is 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol.

What is the SMILES notation for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?

The canonical SMILES for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)CC34CC4)nc12.

What is the InChIKey of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?

The InChIKey is DVULFLSWAJFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O3S/c1-10-16-13(31(28-10)12-7-11(20(23,24)25)14(21)17(32)15(12)22)8-26-18(27-16)30-6-5-29(35(2,33)34)9-19(30)3-4-19/h7-8,32H,3-6,9H2,1-2H3.

What are the key properties of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?

2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 518.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).