6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C54H54F4N12O8S2 — CID 163501099

IUPAC6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8F)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)o3)n2)cc1
InChIInChI=1S/C54H54F4N12O8S2/c1-29(15-18-55)79(71,72)37-9-5-33(6-10-37)43-26-63-49(59)47(64-43)53-69-67-51(77-53)39-14-4-32(22-42(39)58)25-62-36-23-44(76-28-36)46-45(34-7-11-38(12-8-34)80(73,74)30(2)16-19-56)65-48(50(60)66-46)54-70-68-52(78-54)40-13-3-31(21-41(40)57)24-61-35-17-20-75-27-35/h3-14,21-22,26,29-30,35-36,44,61-62H,15-20,23-25,27-28H2,1-2H3,(H2,59,63)(H2,60,66)/t29?,30?,35-,36+,44?/m0/s1
InChIKeyCUUHSEKYGAUZJG-OEUZUEFQSA-N
MW1139.23 g/mol
LogP8.02
Rot. Bonds21

About 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 163501099) has the molecular formula C54H54F4N12O8S2 and a molecular weight of 1139.23 g/mol. Its IUPAC name is 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
PubChem CID163501099
Molecular FormulaC54H54F4N12O8S2
Molecular Weight1139.23 g/mol
Exact Mass1138.36
IUPAC Name6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8F)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)o3)n2)cc1
InChIInChI=1S/C54H54F4N12O8S2/c1-29(15-18-55)79(71,72)37-9-5-33(6-10-37)43-26-63-49(59)47(64-43)53-69-67-51(77-53)39-14-4-32(22-42(39)58)25-62-36-23-44(76-28-36)46-45(34-7-11-38(12-8-34)80(73,74)30(2)16-19-56)65-48(50(60)66-46)54-70-68-52(78-54)40-13-3-31(21-41(40)57)24-61-35-17-20-75-27-35/h3-14,21-22,26,29-30,35-36,44,61-62H,15-20,23-25,27-28H2,1-2H3,(H2,59,63)(H2,60,66)/t29?,30?,35-,36+,44?/m0/s1
InChIKeyCUUHSEKYGAUZJG-OEUZUEFQSA-N
XLogP8.02
TPSA292.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.23
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The IUPAC name of 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 163501099) is 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.
What is the SMILES notation for 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The canonical SMILES for 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8F)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)o3)n2)cc1.
What is the InChIKey of 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The InChIKey is CUUHSEKYGAUZJG-OEUZUEFQSA-N. The full InChI is InChI=1S/C54H54F4N12O8S2/c1-29(15-18-55)79(71,72)37-9-5-33(6-10-37)43-26-63-49(59)47(64-43)53-69-67-51(77-53)39-14-4-32(22-42(39)58)25-62-36-23-44(76-28-36)46-45(34-7-11-38(12-8-34)80(73,74)30(2)16-19-56)65-48(50(60)66-46)54-70-68-52(78-54)40-13-3-31(21-41(40)57)24-61-35-17-20-75-27-35/h3-14,21-22,26,29-30,35-36,44,61-62H,15-20,23-25,27-28H2,1-2H3,(H2,59,63)(H2,60,66)/t29?,30?,35-,36+,44?/m0/s1.
What are the key properties of 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 1139.23 g/mol, XLogP of 8.02, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 163501099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).