2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C32H39F6N7O8S — CID 142232509

IUPAC2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)C1=CCC=C(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)(=O)CCCC)c3)cnc(NC(C)C)c2=O)C=C1
InChIInChI=1S/C28H37N7O4S.2C2HF3O2/c1-4-5-11-40(38,39)23-13-21(12-22(29)14-23)24-16-33-27(34-18(2)3)28(37)35(24)17-25(36)32-15-19-7-6-8-20(10-9-19)26(30)31;2*3-2(4,5)1(6)7/h7-10,12-14,16,18H,4-6,11,15,17,29H2,1-3H3,(H3,30,31)(H,32,36)(H,33,34);2*(H,6,7)
InChIKeyBKLQTKRODBPCCM-UHFFFAOYSA-N
MW795.76 g/mol
LogP4.02
Rot. Bonds12

About 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 142232509) has the molecular formula C32H39F6N7O8S and a molecular weight of 795.76 g/mol. Its IUPAC name is 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID142232509
Molecular FormulaC32H39F6N7O8S
Molecular Weight795.76 g/mol
Exact Mass795.25
IUPAC Name2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)C1=CCC=C(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)(=O)CCCC)c3)cnc(NC(C)C)c2=O)C=C1
InChIInChI=1S/C28H37N7O4S.2C2HF3O2/c1-4-5-11-40(38,39)23-13-21(12-22(29)14-23)24-16-33-27(34-18(2)3)28(37)35(24)17-25(36)32-15-19-7-6-8-20(10-9-19)26(30)31;2*3-2(4,5)1(6)7/h7-10,12-14,16,18H,4-6,11,15,17,29H2,1-3H3,(H3,30,31)(H,32,36)(H,33,34);2*(H,6,7)
InChIKeyBKLQTKRODBPCCM-UHFFFAOYSA-N
XLogP4.02
TPSA260.65 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 54.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 142232509) is 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)C1=CCC=C(CNC(=O)Cn2c(-c3cc(N)cc(S(=O)(=O)CCCC)c3)cnc(NC(C)C)c2=O)C=C1.
What is the InChIKey of 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKLQTKRODBPCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4S.2C2HF3O2/c1-4-5-11-40(38,39)23-13-21(12-22(29)14-23)24-16-33-27(34-18(2)3)28(37)35(24)17-25(36)32-15-19-7-6-8-20(10-9-19)26(30)31;2*3-2(4,5)1(6)7/h7-10,12-14,16,18H,4-6,11,15,17,29H2,1-3H3,(H3,30,31)(H,32,36)(H,33,34);2*(H,6,7).
What are the key properties of 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 795.76 g/mol, XLogP of 4.02, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-amino-5-butylsulfonylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(5-carbamimidoylcyclohepta-1,4,6-trien-1-yl)methyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 142232509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).