[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate

C22H17F6N9O4S — CID 174242947

About [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate

[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate (PubChem CID 174242947) has the molecular formula C22H17F6N9O4S and a molecular weight of 617.49 g/mol. Its IUPAC name is [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 174242947
• Molecular Formula: C22H17F6N9O4S
• Molecular Weight: 617.49 g/mol
• Exact Mass: 617.10
• IUPAC Name: [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C23CC(c4nn[nH]n4)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C22H17F6N9O4S/c1-10-2-3-11(4-12(10)13-5-30-16-15(29)31-14(6-36(13)16)21(23,24)25)42(39,40)37(41-18(38)22(26,27)28)20-7-19(8-20,9-20)17-32-34-35-33-17/h2-6H,7-9H2,1H3,(H2,29,31)(H,32,33,34,35)
• InChIKey: NYSLEEVAXYCJCR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 174.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate (CID 174242947) is [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C23CC(c4nn[nH]n4)(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-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is NYSLEEVAXYCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N9O4S/c1-10-2-3-11(4-12(10)13-5-30-16-15(29)31-14(6-36(13)16)21(23,24)25)42(39,40)37(41-18(38)22(26,27)28)20-7-19(8-20,9-20)17-32-34-35-33-17/h2-6H,7-9H2,1H3,(H2,29,31)(H,32,33,34,35).

What are the key properties of [[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate?

[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 617.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-methylphenyl]sulfonyl-[3-(2H-tetrazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174242947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).