tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate

C26H34F2N4O4 — CID 167146988

About tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate

tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate (PubChem CID 167146988) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
• PubChem CID: 167146988
• Molecular Formula: C26H34F2N4O4
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
• SMILES: C=Cc1c(/C=C(\C)c2c(F)cc(CN(C)C(=O)OC(C)(C)C)cc2F)c(N)nn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34F2N4O4/c1-10-20-17(22(29)30-32(20)24(34)36-26(6,7)8)11-15(2)21-18(27)12-16(13-19(21)28)14-31(9)23(33)35-25(3,4)5/h10-13H,1,14H2,2-9H3,(H2,29,30)/b15-11+
• InChIKey: HQEOGSXHPYLHOF-RVDMUPIBSA-N
• XLogP: 6.10
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate (CID 167146988) is tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate is C=Cc1c(/C=C(\C)c2c(F)cc(CN(C)C(=O)OC(C)(C)C)cc2F)c(N)nn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?

The InChIKey is HQEOGSXHPYLHOF-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-10-20-17(22(29)30-32(20)24(34)36-26(6,7)8)11-15(2)21-18(27)12-16(13-19(21)28)14-31(9)23(33)35-25(3,4)5/h10-13H,1,14H2,2-9H3,(H2,29,30)/b15-11+.

What are the key properties of tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate?

tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate is sourced from PubChem (CID 167146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).