(E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide

C47H44F2N10O11S2 — CID 170150264

About (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide

(E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide (PubChem CID 170150264) has the molecular formula C47H44F2N10O11S2 and a molecular weight of 1027.06 g/mol. Its IUPAC name is (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
• PubChem CID: 170150264
• Molecular Formula: C47H44F2N10O11S2
• Molecular Weight: 1027.06 g/mol
• Exact Mass: 1026.26
• IUPAC Name: (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
• SMILES: C=CC(=O)N(C)Cc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccc(C(/C=C/C(=O)NCc5cnn(Cc6cc(OC)c7c(NS(=O)(=O)c8ccccc8F)noc7c6)c5)OC)cc4F)noc3c2)c1
• InChI: InChI=1S/C47H44F2N10O11S2/c1-6-43(61)57(2)23-31-22-52-59(27-31)25-29-16-37(68-5)45-39(18-29)70-54-47(45)56-72(64,65)41-13-11-32(19-34(41)49)35(66-3)12-14-42(60)50-20-30-21-51-58(26-30)24-28-15-36(67-4)44-38(17-28)69-53-46(44)55-71(62,63)40-10-8-7-9-33(40)48/h6-19,21-22,26-27,35H,1,20,23-25H2,2-5H3,(H,50,60)(H,53,55)(H,54,56)/b14-12+
• InChIKey: BFPGGNYAFQCALM-WYMLVPIESA-N
• XLogP: 6.06
• TPSA: 257.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.06
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The IUPAC name of (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide (CID 170150264) is (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide.

What is the SMILES notation for (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The canonical SMILES for (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide is C=CC(=O)N(C)Cc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccc(C(/C=C/C(=O)NCc5cnn(Cc6cc(OC)c7c(NS(=O)(=O)c8ccccc8F)noc7c6)c5)OC)cc4F)noc3c2)c1.

What is the InChIKey of (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The InChIKey is BFPGGNYAFQCALM-WYMLVPIESA-N. The full InChI is InChI=1S/C47H44F2N10O11S2/c1-6-43(61)57(2)23-31-22-52-59(27-31)25-29-16-37(68-5)45-39(18-29)70-54-47(45)56-72(64,65)41-13-11-32(19-34(41)49)35(66-3)12-14-42(60)50-20-30-21-51-58(26-30)24-28-15-36(67-4)44-38(17-28)69-53-46(44)55-71(62,63)40-10-8-7-9-33(40)48/h6-19,21-22,26-27,35H,1,20,23-25H2,2-5H3,(H,50,60)(H,53,55)(H,54,56)/b14-12+.

What are the key properties of (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

(E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide has a molecular weight of 1027.06 g/mol, XLogP of 6.06, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-fluoro-4-[[4-methoxy-6-[[4-[[methyl(prop-2-enoyl)amino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide is sourced from PubChem (CID 170150264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).