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

C54H57F2N12O8S2+ — CID 91164186

IUPAC1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine
SMILESCC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c[n+](CC(F)CNCc4ccc(-c5nnc(-c6nc(-c7ccc(S(=O)(=O)C8CCOCC8)cc7)cnc6N)o5)cc4)c3N)o2)cc1
InChIInChI=1S/C54H56F2N12O8S2/c1-33(26-55)60-28-35-4-8-39(9-5-35)52-65-67-54(76-52)48-50(58)68(32-46(63-48)37-12-16-42(17-13-37)78(71,72)44-20-24-74-25-21-44)31-40(56)29-59-27-34-2-6-38(7-3-34)51-64-66-53(75-51)47-49(57)61-30-45(62-47)36-10-14-41(15-11-36)77(69,70)43-18-22-73-23-19-43/h2-17,30,32-33,40,43-44,58-60H,18-29,31H2,1H3,(H2,57,61,66)/p+1
InChIKeyJOGSKXIMFNMCKS-UHFFFAOYSA-O
MW1104.26 g/mol
LogP6.57
Rot. Bonds20

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

1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine (PubChem CID 91164186) has the molecular formula C54H57F2N12O8S2+ and a molecular weight of 1104.26 g/mol. Its IUPAC name is 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine.

Molecular Properties

Compound Name1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine
PubChem CID91164186
Molecular FormulaC54H57F2N12O8S2+
Molecular Weight1104.26 g/mol
Exact Mass1103.38
IUPAC Name1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine
SMILESCC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c[n+](CC(F)CNCc4ccc(-c5nnc(-c6nc(-c7ccc(S(=O)(=O)C8CCOCC8)cc7)cnc6N)o5)cc4)c3N)o2)cc1
InChIInChI=1S/C54H56F2N12O8S2/c1-33(26-55)60-28-35-4-8-39(9-5-35)52-65-67-54(76-52)48-50(58)68(32-46(63-48)37-12-16-42(17-13-37)78(71,72)44-20-24-74-25-21-44)31-40(56)29-59-27-34-2-6-38(7-3-34)51-64-66-53(75-51)47-49(57)61-30-45(62-47)36-10-14-41(15-11-36)77(69,70)43-18-22-73-23-19-43/h2-17,30,32-33,40,43-44,58-60H,18-29,31H2,1H3,(H2,57,61,66)/p+1
InChIKeyJOGSKXIMFNMCKS-UHFFFAOYSA-O
XLogP6.57
TPSA283.23 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.26
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?
The IUPAC name of 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine (CID 91164186) is 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine.
What is the SMILES notation for 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?
The canonical SMILES for 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine is CC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)c[n+](CC(F)CNCc4ccc(-c5nnc(-c6nc(-c7ccc(S(=O)(=O)C8CCOCC8)cc7)cnc6N)o5)cc4)c3N)o2)cc1.
What is the InChIKey of 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?
The InChIKey is JOGSKXIMFNMCKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H56F2N12O8S2/c1-33(26-55)60-28-35-4-8-39(9-5-35)52-65-67-54(76-52)48-50(58)68(32-46(63-48)37-12-16-42(17-13-37)78(71,72)44-20-24-74-25-21-44)31-40(56)29-59-27-34-2-6-38(7-3-34)51-64-66-53(75-51)47-49(57)61-30-45(62-47)36-10-14-41(15-11-36)77(69,70)43-18-22-73-23-19-43/h2-17,30,32-33,40,43-44,58-60H,18-29,31H2,1H3,(H2,57,61,66)/p+1.
What are the key properties of 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine?
1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine has a molecular weight of 1104.26 g/mol, XLogP of 6.57, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]-2-fluoropropyl]-3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 91164186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).