5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

C12H15F3N6O3S — CID 139375954

IUPAC5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N6O3S/c1-7-8(9(16)10-11(17-7)19-24-18-10)6-20-2-4-21(5-3-20)25(22,23)12(13,14)15/h2-6,16H2,1H3
InChIKeyCDMSFOVMYVQYJD-UHFFFAOYSA-N
MW380.35 g/mol
LogP0.48
Rot. Bonds3

About 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 139375954) has the molecular formula C12H15F3N6O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID139375954
Molecular FormulaC12H15F3N6O3S
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N6O3S/c1-7-8(9(16)10-11(17-7)19-24-18-10)6-20-2-4-21(5-3-20)25(22,23)12(13,14)15/h2-6,16H2,1H3
InChIKeyCDMSFOVMYVQYJD-UHFFFAOYSA-N
XLogP0.48
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 139375954) is 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is Cc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is CDMSFOVMYVQYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O3S/c1-7-8(9(16)10-11(17-7)19-24-18-10)6-20-2-4-21(5-3-20)25(22,23)12(13,14)15/h2-6,16H2,1H3.
What are the key properties of 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 380.35 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 139375954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).