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

C54H55F4N12O8S2+ — CID 90988505

IUPAC1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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)c(F)c4)c3N)o2)c(F)c1
InChIInChI=1S/C54H54F4N12O8S2/c1-31(24-55)62-26-33-3-13-42(44(58)23-33)52-67-69-54(78-52)48-50(60)70(30-46(65-48)35-6-10-38(11-7-35)80(73,74)40-16-20-76-21-17-40)29-36(56)27-61-25-32-2-12-41(43(57)22-32)51-66-68-53(77-51)47-49(59)63-28-45(64-47)34-4-8-37(9-5-34)79(71,72)39-14-18-75-19-15-39/h2-13,22-23,28,30-31,36,39-40,60-62H,14-21,24-27,29H2,1H3,(H2,59,63,68)/p+1
InChIKeyRUAMJBCSSJNYQJ-UHFFFAOYSA-O
MW1140.24 g/mol
LogP6.85
Rot. Bonds20

About 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 90988505) has the molecular formula C54H55F4N12O8S2+ and a molecular weight of 1140.24 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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 CID90988505
Molecular FormulaC54H55F4N12O8S2+
Molecular Weight1140.24 g/mol
Exact Mass1139.36
IUPAC Name1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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)c(F)c4)c3N)o2)c(F)c1
InChIInChI=1S/C54H54F4N12O8S2/c1-31(24-55)62-26-33-3-13-42(44(58)23-33)52-67-69-54(78-52)48-50(60)70(30-46(65-48)35-6-10-38(11-7-35)80(73,74)40-16-20-76-21-17-40)29-36(56)27-61-25-32-2-12-41(43(57)22-32)51-66-68-53(77-51)47-49(59)63-28-45(64-47)34-4-8-37(9-5-34)79(71,72)39-14-18-75-19-15-39/h2-13,22-23,28,30-31,36,39-40,60-62H,14-21,24-27,29H2,1H3,(H2,59,63,68)/p+1
InChIKeyRUAMJBCSSJNYQJ-UHFFFAOYSA-O
XLogP6.85
TPSA283.23 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.24
LogP ≤ 56.85
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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 90988505) is 1-[3-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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)c(F)c4)c3N)o2)c(F)c1.
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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 RUAMJBCSSJNYQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H54F4N12O8S2/c1-31(24-55)62-26-33-3-13-42(44(58)23-33)52-67-69-54(78-52)48-50(60)70(30-46(65-48)35-6-10-38(11-7-35)80(73,74)40-16-20-76-21-17-40)29-36(56)27-61-25-32-2-12-41(43(57)22-32)51-66-68-53(77-51)47-49(59)63-28-45(64-47)34-4-8-37(9-5-34)79(71,72)39-14-18-75-19-15-39/h2-13,22-23,28,30-31,36,39-40,60-62H,14-21,24-27,29H2,1H3,(H2,59,63,68)/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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 1140.24 g/mol, XLogP of 6.85, 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]-3-fluorophenyl]methylamino]-2-fluoropropyl]-3-[5-[2-fluoro-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 90988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).