tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate

C42H51F4N5O6 — CID 154620214

IUPACtert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCCN(CC)C(=O)CCCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H51F4N5O6/c1-9-49(10-2)35(52)17-14-22-50(38(53)56-40(3,4)5)23-24-55-34-21-19-30(27-47-34)36(32(26-42(44,45)46)28-15-12-11-13-16-28)29-18-20-33-31(25-29)37(43)48-51(33)39(54)57-41(6,7)8/h11-13,15-16,18-21,25,27H,9-10,14,17,22-24,26H2,1-8H3/b36-32-
InChIKeyHLPJASCGBHWMLN-HIELXXDYSA-N
MW797.89 g/mol
LogP9.53
Rot. Bonds14

About tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate

tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (PubChem CID 154620214) has the molecular formula C42H51F4N5O6 and a molecular weight of 797.89 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
PubChem CID154620214
Molecular FormulaC42H51F4N5O6
Molecular Weight797.89 g/mol
Exact Mass797.38
IUPAC Nametert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCCN(CC)C(=O)CCCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H51F4N5O6/c1-9-49(10-2)35(52)17-14-22-50(38(53)56-40(3,4)5)23-24-55-34-21-19-30(27-47-34)36(32(26-42(44,45)46)28-15-12-11-13-16-28)29-18-20-33-31(25-29)37(43)48-51(33)39(54)57-41(6,7)8/h11-13,15-16,18-21,25,27H,9-10,14,17,22-24,26H2,1-8H3/b36-32-
InChIKeyHLPJASCGBHWMLN-HIELXXDYSA-N
XLogP9.53
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (CID 154620214) is tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is CCN(CC)C(=O)CCCN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
The InChIKey is HLPJASCGBHWMLN-HIELXXDYSA-N. The full InChI is InChI=1S/C42H51F4N5O6/c1-9-49(10-2)35(52)17-14-22-50(38(53)56-40(3,4)5)23-24-55-34-21-19-30(27-47-34)36(32(26-42(44,45)46)28-15-12-11-13-16-28)29-18-20-33-31(25-29)37(43)48-51(33)39(54)57-41(6,7)8/h11-13,15-16,18-21,25,27H,9-10,14,17,22-24,26H2,1-8H3/b36-32-.
What are the key properties of tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate?
tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate has a molecular weight of 797.89 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-1-[6-[2-[[4-(diethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is sourced from PubChem (CID 154620214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).