2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride

C19H21F3N6O2S — CID 138591698

IUPAC2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(=O)(=O)F)c2n1
InChIInChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3
InChIKeyCMHSROGXCZPXJR-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.07
Rot. Bonds4

About 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride

2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride (PubChem CID 138591698) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride
PubChem CID138591698
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(=O)(=O)F)c2n1
InChIInChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3
InChIKeyCMHSROGXCZPXJR-UHFFFAOYSA-N
XLogP3.07
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride?
The IUPAC name of 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride (CID 138591698) is 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3S(=O)(=O)F)c2n1.
What is the InChIKey of 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride?
The InChIKey is CMHSROGXCZPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2S/c1-18(2,3)17-23-15(27-9-8-19(20,21)11-27)14-16(24-17)28(26-25-14)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride?
2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride has a molecular weight of 454.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 138591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).