5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine

C17H23F2N9O2S — CID 86683329

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1c(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)nnc1S(C)(=O)=O
InChIInChI=1S/C17H23F2N9O2S/c1-16(2,3)14-20-12(27-7-6-17(18,19)9-27)11-13(21-14)28(25-23-11)8-10-22-24-15(26(10)4)31(5,29)30/h6-9H2,1-5H3
InChIKeyAOCTYAYWHVFSJK-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.94
Rot. Bonds4

About 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 86683329) has the molecular formula C17H23F2N9O2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID86683329
Molecular FormulaC17H23F2N9O2S
Molecular Weight455.50 g/mol
Exact Mass455.17
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1c(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)nnc1S(C)(=O)=O
InChIInChI=1S/C17H23F2N9O2S/c1-16(2,3)14-20-12(27-7-6-17(18,19)9-27)11-13(21-14)28(25-23-11)8-10-22-24-15(26(10)4)31(5,29)30/h6-9H2,1-5H3
InChIKeyAOCTYAYWHVFSJK-UHFFFAOYSA-N
XLogP0.94
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (CID 86683329) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is Cn1c(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)nnc1S(C)(=O)=O.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is AOCTYAYWHVFSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N9O2S/c1-16(2,3)14-20-12(27-7-6-17(18,19)9-27)11-13(21-14)28(25-23-11)8-10-22-24-15(26(10)4)31(5,29)30/h6-9H2,1-5H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 455.50 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 86683329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).