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

C56H58F2N10O8S2 — CID 167197256

IUPAC6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILESCC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7cc(-c8ccc(CN[C@H]9CCOC9)cc8)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)no3)n2)cc1
InChIInChI=1S/C56H58F2N10O8S2/c1-33(19-22-57)77(69,70)43-15-11-39(12-16-43)47-30-63-55(59)53(64-47)49-26-45(67-75-49)37-9-5-36(6-10-37)29-62-42-25-48(74-32-42)52-51(40-13-17-44(18-14-40)78(71,72)34(2)20-23-58)65-54(56(60)66-52)50-27-46(68-76-50)38-7-3-35(4-8-38)28-61-41-21-24-73-31-41/h3-18,26-27,30,33-34,41-42,48,61-62H,19-25,28-29,31-32H2,1-2H3,(H2,59,63)(H2,60,66)/t33?,34?,41-,42+,48?/m0/s1
InChIKeyRUQCIEPEJYFXJL-XDPRZXLLSA-N
MW1101.27 g/mol
LogP8.95
Rot. Bonds21

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

6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 167197256) has the molecular formula C56H58F2N10O8S2 and a molecular weight of 1101.27 g/mol. Its IUPAC name is 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID167197256
Molecular FormulaC56H58F2N10O8S2
Molecular Weight1101.27 g/mol
Exact Mass1100.38
IUPAC Name6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILESCC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7cc(-c8ccc(CN[C@H]9CCOC9)cc8)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)no3)n2)cc1
InChIInChI=1S/C56H58F2N10O8S2/c1-33(19-22-57)77(69,70)43-15-11-39(12-16-43)47-30-63-55(59)53(64-47)49-26-45(67-75-49)37-9-5-36(6-10-37)29-62-42-25-48(74-32-42)52-51(40-13-17-44(18-14-40)78(71,72)34(2)20-23-58)65-54(56(60)66-52)50-27-46(68-76-50)38-7-3-35(4-8-38)28-61-41-21-24-73-31-41/h3-18,26-27,30,33-34,41-42,48,61-62H,19-25,28-29,31-32H2,1-2H3,(H2,59,63)(H2,60,66)/t33?,34?,41-,42+,48?/m0/s1
InChIKeyRUQCIEPEJYFXJL-XDPRZXLLSA-N
XLogP8.95
TPSA266.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.27
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 167197256) is 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5COC(c6nc(N)c(-c7cc(-c8ccc(CN[C@H]9CCOC9)cc8)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)no3)n2)cc1.
What is the InChIKey of 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is RUQCIEPEJYFXJL-XDPRZXLLSA-N. The full InChI is InChI=1S/C56H58F2N10O8S2/c1-33(19-22-57)77(69,70)43-15-11-39(12-16-43)47-30-63-55(59)53(64-47)49-26-45(67-75-49)37-9-5-36(6-10-37)29-62-42-25-48(74-32-42)52-51(40-13-17-44(18-14-40)78(71,72)34(2)20-23-58)65-54(56(60)66-52)50-27-46(68-76-50)38-7-3-35(4-8-38)28-61-41-21-24-73-31-41/h3-18,26-27,30,33-34,41-42,48,61-62H,19-25,28-29,31-32H2,1-2H3,(H2,59,63)(H2,60,66)/t33?,34?,41-,42+,48?/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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 1101.27 g/mol, XLogP of 8.95, 21 rotatable bonds, 4 hydrogen bond donors, and 18 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]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 167197256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).