1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine

C12H14F3N5O2S — CID 138033740

IUPAC1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C3)ncnc21
InChIInChI=1S/C12H14F3N5O2S/c1-19-10-7(3-18-19)11(17-6-16-10)20-4-8(12(13,14)15)9(5-20)23(2,21)22/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1
InChIKeySTKFMKKLSYLWBW-IUCAKERBSA-N
MW349.34 g/mol
LogP0.77
Rot. Bonds2

About 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine

1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 138033740) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID138033740
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC Name1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C3)ncnc21
InChIInChI=1S/C12H14F3N5O2S/c1-19-10-7(3-18-19)11(17-6-16-10)20-4-8(12(13,14)15)9(5-20)23(2,21)22/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1
InChIKeySTKFMKKLSYLWBW-IUCAKERBSA-N
XLogP0.77
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 138033740) is 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C3)ncnc21.
What is the InChIKey of 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is STKFMKKLSYLWBW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-19-10-7(3-18-19)11(17-6-16-10)20-4-8(12(13,14)15)9(5-20)23(2,21)22/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 349.34 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 138033740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).