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

C54H61F2N12O4S+ — CID 91336973

IUPAC1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
SMILESCCC(C)CCc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7)o6)c5N)cc4)o3)n2)cc1
InChIInChI=1S/C54H60F2N12O4S/c1-6-33(3)8-9-36-10-16-39(17-11-36)45-30-61-49(57)47(62-45)53-66-64-51(71-53)41-18-12-37(13-19-41)27-59-29-43(56)31-68-32-46(40-22-24-44(25-23-40)73(69,70)35(5)7-2)63-48(50(68)58)54-67-65-52(72-54)42-20-14-38(15-21-42)28-60-34(4)26-55/h10-25,30,32-35,43,58-60H,6-9,26-29,31H2,1-5H3,(H2,57,61,66)/p+1
InChIKeySOFSEBROOSBKHM-UHFFFAOYSA-O
MW1012.22 g/mol
LogP9.22
Rot. Bonds23

About 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (PubChem CID 91336973) has the molecular formula C54H61F2N12O4S+ and a molecular weight of 1012.22 g/mol. Its IUPAC name is 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
PubChem CID91336973
Molecular FormulaC54H61F2N12O4S+
Molecular Weight1012.22 g/mol
Exact Mass1011.46
IUPAC Name1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine
SMILESCCC(C)CCc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7)o6)c5N)cc4)o3)n2)cc1
InChIInChI=1S/C54H60F2N12O4S/c1-6-33(3)8-9-36-10-16-39(17-11-36)45-30-61-49(57)47(62-45)53-66-64-51(71-53)41-18-12-37(13-19-41)27-59-29-43(56)31-68-32-46(40-22-24-44(25-23-40)73(69,70)35(5)7-2)63-48(50(68)58)54-67-65-52(72-54)42-20-14-38(15-21-42)28-60-34(4)26-55/h10-25,30,32-35,43,58-60H,6-9,26-29,31H2,1-5H3,(H2,57,61,66)/p+1
InChIKeySOFSEBROOSBKHM-UHFFFAOYSA-O
XLogP9.22
TPSA230.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.22
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine (CID 91336973) is 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is CCC(C)CCc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)C[n+]5cc(-c6ccc(S(=O)(=O)C(C)CC)cc6)nc(-c6nnc(-c7ccc(CNC(C)CF)cc7)o6)c5N)cc4)o3)n2)cc1.
What is the InChIKey of 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine?
The InChIKey is SOFSEBROOSBKHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H60F2N12O4S/c1-6-33(3)8-9-36-10-16-39(17-11-36)45-30-61-49(57)47(62-45)53-66-64-51(71-53)41-18-12-37(13-19-41)27-59-29-43(56)31-68-32-46(40-22-24-44(25-23-40)73(69,70)35(5)7-2)63-48(50(68)58)54-67-65-52(72-54)42-20-14-38(15-21-42)28-60-34(4)26-55/h10-25,30,32-35,43,58-60H,6-9,26-29,31H2,1-5H3,(H2,57,61,66)/p+1.
What are the key properties of 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[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-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine has a molecular weight of 1012.22 g/mol, XLogP of 9.22, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[3-amino-6-[4-(3-methylpentyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-5-(4-butan-2-ylsulfonylphenyl)-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 91336973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).