1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine

C52H55F4N12O6S2+ — CID 91802759

IUPAC1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
SMILESCCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7F)o6)c5N)cc4F)o3)n2)cc1
InChIInChI=1S/C52H54F4N12O6S2/c1-6-30(4)75(69,70)37-14-10-34(11-15-37)43-26-61-47(57)45(62-43)51-66-64-49(73-51)39-18-8-32(20-41(39)55)23-59-25-36(54)27-68-28-44(35-12-16-38(17-13-35)76(71,72)31(5)7-2)63-46(48(68)58)52-67-65-50(74-52)40-19-9-33(21-42(40)56)24-60-29(3)22-53/h8-21,26,28-31,36,58-60H,6-7,22-25,27H2,1-5H3,(H2,57,61,66)/p+1
InChIKeyDXAAPOWXTPZHDX-UHFFFAOYSA-O
MW1084.22 g/mol
LogP8.09
Rot. Bonds22

About 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine

1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (PubChem CID 91802759) has the molecular formula C52H55F4N12O6S2+ and a molecular weight of 1084.22 g/mol. Its IUPAC name is 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine.

Molecular Properties

Compound Name1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
PubChem CID91802759
Molecular FormulaC52H55F4N12O6S2+
Molecular Weight1084.22 g/mol
Exact Mass1083.37
IUPAC Name1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
SMILESCCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7F)o6)c5N)cc4F)o3)n2)cc1
InChIInChI=1S/C52H54F4N12O6S2/c1-6-30(4)75(69,70)37-14-10-34(11-15-37)43-26-61-47(57)45(62-43)51-66-64-49(73-51)39-18-8-32(20-41(39)55)23-59-25-36(54)27-68-28-44(35-12-16-38(17-13-35)76(71,72)31(5)7-2)63-46(48(68)58)52-67-65-50(74-52)40-19-9-33(21-42(40)56)24-60-29(3)22-53/h8-21,26,28-31,36,58-60H,6-7,22-25,27H2,1-5H3,(H2,57,61,66)/p+1
InChIKeyDXAAPOWXTPZHDX-UHFFFAOYSA-O
XLogP8.09
TPSA264.77 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.22
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?
The IUPAC name of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (CID 91802759) is 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine.
What is the SMILES notation for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?
The canonical SMILES for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7F)o6)c5N)cc4F)o3)n2)cc1.
What is the InChIKey of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?
The InChIKey is DXAAPOWXTPZHDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H54F4N12O6S2/c1-6-30(4)75(69,70)37-14-10-34(11-15-37)43-26-61-47(57)45(62-43)51-66-64-49(73-51)39-18-8-32(20-41(39)55)23-59-25-36(54)27-68-28-44(35-12-16-38(17-13-35)76(71,72)31(5)7-2)63-46(48(68)58)52-67-65-50(74-52)40-19-9-33(21-42(40)56)24-60-29(3)22-53/h8-21,26,28-31,36,58-60H,6-7,22-25,27H2,1-5H3,(H2,57,61,66)/p+1.
What are the key properties of 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?
1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine has a molecular weight of 1084.22 g/mol, XLogP of 8.09, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[3-amino-6-(4-butan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 91802759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).