tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

C41H51F3N6O5Si — CID 88983460

IUPACtert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C41H51F3N6O5Si/c1-41(2,3)55-40(53)50-35(21-32-19-29(8-12-38(32)50)23-47-15-13-33(42)14-16-47)10-9-31(25-48(27-51)28-54-17-18-56(4,5)6)39(52)46-34-22-45-49(26-34)24-30-7-11-36(43)37(44)20-30/h7-12,19-22,25-27,33H,13-18,23-24,28H2,1-6H3,(H,46,52)/b10-9+,31-25+
InChIKeyHKEBJQWMASRKQB-ZEYMRPQXSA-N
MW792.98 g/mol
LogP8.19
Rot. Bonds15

About tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 88983460) has the molecular formula C41H51F3N6O5Si and a molecular weight of 792.98 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID88983460
Molecular FormulaC41H51F3N6O5Si
Molecular Weight792.98 g/mol
Exact Mass792.36
IUPAC Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C41H51F3N6O5Si/c1-41(2,3)55-40(53)50-35(21-32-19-29(8-12-38(32)50)23-47-15-13-33(42)14-16-47)10-9-31(25-48(27-51)28-54-17-18-56(4,5)6)39(52)46-34-22-45-49(26-34)24-30-7-11-36(43)37(44)20-30/h7-12,19-22,25-27,33H,13-18,23-24,28H2,1-6H3,(H,46,52)/b10-9+,31-25+
InChIKeyHKEBJQWMASRKQB-ZEYMRPQXSA-N
XLogP8.19
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (CID 88983460) is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(CN3CCC(F)CC3)ccc21.
What is the InChIKey of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is HKEBJQWMASRKQB-ZEYMRPQXSA-N. The full InChI is InChI=1S/C41H51F3N6O5Si/c1-41(2,3)55-40(53)50-35(21-32-19-29(8-12-38(32)50)23-47-15-13-33(42)14-16-47)10-9-31(25-48(27-51)28-54-17-18-56(4,5)6)39(52)46-34-22-45-49(26-34)24-30-7-11-36(43)37(44)20-30/h7-12,19-22,25-27,33H,13-18,23-24,28H2,1-6H3,(H,46,52)/b10-9+,31-25+.
What are the key properties of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 792.98 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 88983460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).