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

C56H56F4N10O8S2 — CID 166971106

IUPAC6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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)cc8F)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)no3)n2)cc1
InChIInChI=1S/C56H56F4N10O8S2/c1-31(15-18-57)79(71,72)39-9-5-35(6-10-39)47-28-65-55(61)53(66-47)49-24-45(69-77-49)41-14-4-34(22-44(41)60)27-64-38-23-48(76-30-38)52-51(36-7-11-40(12-8-36)80(73,74)32(2)16-19-58)67-54(56(62)68-52)50-25-46(70-78-50)42-13-3-33(21-43(42)59)26-63-37-17-20-75-29-37/h3-14,21-22,24-25,28,31-32,37-38,48,63-64H,15-20,23,26-27,29-30H2,1-2H3,(H2,61,65)(H2,62,68)/t31?,32?,37-,38+,48?/m0/s1
InChIKeyOIVBTLOLYYPEKQ-ZWDSXIBZSA-N
MW1137.25 g/mol
LogP9.23
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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 166971106) has the molecular formula C56H56F4N10O8S2 and a molecular weight of 1137.25 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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID166971106
Molecular FormulaC56H56F4N10O8S2
Molecular Weight1137.25 g/mol
Exact Mass1136.37
IUPAC Name6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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)cc8F)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)no3)n2)cc1
InChIInChI=1S/C56H56F4N10O8S2/c1-31(15-18-57)79(71,72)39-9-5-35(6-10-39)47-28-65-55(61)53(66-47)49-24-45(69-77-49)41-14-4-34(22-44(41)60)27-64-38-23-48(76-30-38)52-51(36-7-11-40(12-8-36)80(73,74)32(2)16-19-58)67-54(56(62)68-52)50-25-46(70-78-50)42-13-3-33(21-43(42)59)26-63-37-17-20-75-29-37/h3-14,21-22,24-25,28,31-32,37-38,48,63-64H,15-20,23,26-27,29-30H2,1-2H3,(H2,61,65)(H2,62,68)/t31?,32?,37-,38+,48?/m0/s1
InChIKeyOIVBTLOLYYPEKQ-ZWDSXIBZSA-N
XLogP9.23
TPSA266.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.25
LogP ≤ 59.23
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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 166971106) is 6-[(4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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)cc8F)no7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4F)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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is OIVBTLOLYYPEKQ-ZWDSXIBZSA-N. The full InChI is InChI=1S/C56H56F4N10O8S2/c1-31(15-18-57)79(71,72)39-9-5-35(6-10-39)47-28-65-55(61)53(66-47)49-24-45(69-77-49)41-14-4-34(22-44(41)60)27-64-38-23-48(76-30-38)52-51(36-7-11-40(12-8-36)80(73,74)32(2)16-19-58)67-54(56(62)68-52)50-25-46(70-78-50)42-13-3-33(21-43(42)59)26-63-37-17-20-75-29-37/h3-14,21-22,24-25,28,31-32,37-38,48,63-64H,15-20,23,26-27,29-30H2,1-2H3,(H2,61,65)(H2,62,68)/t31?,32?,37-,38+,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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 1137.25 g/mol, XLogP of 9.23, 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]-3-fluorophenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 166971106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).