3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide

C20H22F3N9O2S — CID 154700431

IUPAC3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CC(C4NNNN4)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C20H22F3N9O2S/c1-10-2-3-11(35(33,34)29-19-7-18(8-19,9-19)17-27-30-31-28-17)4-12(10)13-5-25-16-15(24)26-14(6-32(13)16)20(21,22)23/h2-6,17,27-31H,7-9H2,1H3,(H2,24,26)
InChIKeyLVGCOXLOAPZTPK-UHFFFAOYSA-N
MW509.52 g/mol
LogP0.95
Rot. Bonds5

About 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide

3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide (PubChem CID 154700431) has the molecular formula C20H22F3N9O2S and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
PubChem CID154700431
Molecular FormulaC20H22F3N9O2S
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CC(C4NNNN4)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C20H22F3N9O2S/c1-10-2-3-11(35(33,34)29-19-7-18(8-19,9-19)17-27-30-31-28-17)4-12(10)13-5-25-16-15(24)26-14(6-32(13)16)20(21,22)23/h2-6,17,27-31H,7-9H2,1H3,(H2,24,26)
InChIKeyLVGCOXLOAPZTPK-UHFFFAOYSA-N
XLogP0.95
TPSA150.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide?
The IUPAC name of 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide (CID 154700431) is 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide.
What is the SMILES notation for 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide?
The canonical SMILES for 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CC(C4NNNN4)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.
What is the InChIKey of 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide?
The InChIKey is LVGCOXLOAPZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N9O2S/c1-10-2-3-11(35(33,34)29-19-7-18(8-19,9-19)17-27-30-31-28-17)4-12(10)13-5-25-16-15(24)26-14(6-32(13)16)20(21,22)23/h2-6,17,27-31H,7-9H2,1H3,(H2,24,26).
What are the key properties of 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide?
3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide has a molecular weight of 509.52 g/mol, XLogP of 0.95, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methyl-N-[3-(tetrazolidin-5-yl)-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide is sourced from PubChem (CID 154700431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).