5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

C22H20F4N6O4S — CID 175779339

IUPAC5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cn2c(-c3ccc(F)c(S(=O)(=O)NC45CCC(C#N)(C4)C5)c3)cnc2c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN6O2S.C2HF3O2/c1-12-8-27-15(7-24-18(27)17(23)25-12)13-2-3-14(21)16(6-13)30(28,29)26-20-5-4-19(9-20,10-20)11-22;3-2(4,5)1(6)7/h2-3,6-8,26H,4-5,9-10H2,1H3,(H2,23,25);(H,6,7)
InChIKeyNFTRYGJMMJKBJR-UHFFFAOYSA-N
MW540.50 g/mol
LogP3.17
Rot. Bonds4

About 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175779339) has the molecular formula C22H20F4N6O4S and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175779339
Molecular FormulaC22H20F4N6O4S
Molecular Weight540.50 g/mol
Exact Mass540.12
IUPAC Name5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cn2c(-c3ccc(F)c(S(=O)(=O)NC45CCC(C#N)(C4)C5)c3)cnc2c(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN6O2S.C2HF3O2/c1-12-8-27-15(7-24-18(27)17(23)25-12)13-2-3-14(21)16(6-13)30(28,29)26-20-5-4-19(9-20,10-20)11-22;3-2(4,5)1(6)7/h2-3,6-8,26H,4-5,9-10H2,1H3,(H2,23,25);(H,6,7)
InChIKeyNFTRYGJMMJKBJR-UHFFFAOYSA-N
XLogP3.17
TPSA163.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 175779339) is 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cn2c(-c3ccc(F)c(S(=O)(=O)NC45CCC(C#N)(C4)C5)c3)cnc2c(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NFTRYGJMMJKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2S.C2HF3O2/c1-12-8-27-15(7-24-18(27)17(23)25-12)13-2-3-14(21)16(6-13)30(28,29)26-20-5-4-19(9-20,10-20)11-22;3-2(4,5)1(6)7/h2-3,6-8,26H,4-5,9-10H2,1H3,(H2,23,25);(H,6,7).
What are the key properties of 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?
5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175779339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).