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

C54H56F2N12O8S2 — CID 167196931

IUPAC6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[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]5CO[C@@H](c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)o3)n2)cc1
InChIInChI=1S/C54H56F2N12O8S2/c1-31(19-22-55)77(69,70)41-15-11-35(12-16-41)43-28-61-49(57)47(62-43)53-67-65-51(75-53)37-9-5-34(6-10-37)27-60-40-25-44(74-30-40)46-45(36-13-17-42(18-14-36)78(71,72)32(2)20-23-56)63-48(50(58)64-46)54-68-66-52(76-54)38-7-3-33(4-8-38)26-59-39-21-24-73-29-39/h3-18,28,31-32,39-40,44,59-60H,19-27,29-30H2,1-2H3,(H2,57,61)(H2,58,64)/t31?,32?,39-,40+,44+/m0/s1
InChIKeyCDDSEMCSIQRUKY-ASCWZBBESA-N
MW1103.25 g/mol
LogP7.74
Rot. Bonds21

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

6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 167196931) has the molecular formula C54H56F2N12O8S2 and a molecular weight of 1103.25 g/mol. Its IUPAC name is 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
PubChem CID167196931
Molecular FormulaC54H56F2N12O8S2
Molecular Weight1103.25 g/mol
Exact Mass1102.38
IUPAC Name6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[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]5CO[C@@H](c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)o3)n2)cc1
InChIInChI=1S/C54H56F2N12O8S2/c1-31(19-22-55)77(69,70)41-15-11-35(12-16-41)43-28-61-49(57)47(62-43)53-67-65-51(75-53)37-9-5-34(6-10-37)27-60-40-25-44(74-30-40)46-45(36-13-17-42(18-14-36)78(71,72)32(2)20-23-56)63-48(50(58)64-46)54-68-66-52(76-54)38-7-3-33(4-8-38)26-59-39-21-24-73-29-39/h3-18,28,31-32,39-40,44,59-60H,19-27,29-30H2,1-2H3,(H2,57,61)(H2,58,64)/t31?,32?,39-,40+,44+/m0/s1
InChIKeyCDDSEMCSIQRUKY-ASCWZBBESA-N
XLogP7.74
TPSA292.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.25
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[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-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The IUPAC name of 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 167196931) is 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.
What is the SMILES notation for 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The canonical SMILES for 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[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]5CO[C@@H](c6nc(N)c(-c7nnc(-c8ccc(CN[C@H]9CCOC9)cc8)o7)nc6-c6ccc(S(=O)(=O)C(C)CCF)cc6)C5)cc4)o3)n2)cc1.
What is the InChIKey of 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The InChIKey is CDDSEMCSIQRUKY-ASCWZBBESA-N. The full InChI is InChI=1S/C54H56F2N12O8S2/c1-31(19-22-55)77(69,70)41-15-11-35(12-16-41)43-28-61-49(57)47(62-43)53-67-65-51(75-53)37-9-5-34(6-10-37)27-60-40-25-44(74-30-40)46-45(36-13-17-42(18-14-36)78(71,72)32(2)20-23-56)63-48(50(58)64-46)54-68-66-52(76-54)38-7-3-33(4-8-38)26-59-39-21-24-73-29-39/h3-18,28,31-32,39-40,44,59-60H,19-27,29-30H2,1-2H3,(H2,57,61)(H2,58,64)/t31?,32?,39-,40+,44+/m0/s1.
What are the key properties of 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 1103.25 g/mol, XLogP of 7.74, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R)-4-[[4-[5-[3-amino-6-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 167196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).