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

C40H47F4N5O6 — CID 134530929

IUPACtert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCN(C)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/C40H47F4N5O6/c1-38(2,3)54-36(51)48(20-12-15-33(50)47(7)8)21-22-53-32-19-17-28(25-45-32)34(30(24-40(42,43)44)26-13-10-9-11-14-26)27-16-18-31-29(23-27)35(41)46-49(31)37(52)55-39(4,5)6/h9-11,13-14,16-19,23,25H,12,15,20-22,24H2,1-8H3/b34-30-
InChIKeyOSXZKBKELTYQOY-BVNFUTIRSA-N
MW769.84 g/mol
LogP8.75
Rot. Bonds12

About tert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-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-(dimethylamino)-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 134530929) has the molecular formula C40H47F4N5O6 and a molecular weight of 769.84 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-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-(dimethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
PubChem CID134530929
Molecular FormulaC40H47F4N5O6
Molecular Weight769.84 g/mol
Exact Mass769.35
IUPAC Nametert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate
SMILESCN(C)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/C40H47F4N5O6/c1-38(2,3)54-36(51)48(20-12-15-33(50)47(7)8)21-22-53-32-19-17-28(25-45-32)34(30(24-40(42,43)44)26-13-10-9-11-14-26)27-16-18-31-29(23-27)35(41)46-49(31)37(52)55-39(4,5)6/h9-11,13-14,16-19,23,25H,12,15,20-22,24H2,1-8H3/b34-30-
InChIKeyOSXZKBKELTYQOY-BVNFUTIRSA-N
XLogP8.75
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 58.75
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-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate (CID 134530929) is tert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazole-1-carboxylate is CN(C)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-(dimethylamino)-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 OSXZKBKELTYQOY-BVNFUTIRSA-N. The full InChI is InChI=1S/C40H47F4N5O6/c1-38(2,3)54-36(51)48(20-12-15-33(50)47(7)8)21-22-53-32-19-17-28(25-45-32)34(30(24-40(42,43)44)26-13-10-9-11-14-26)27-16-18-31-29(23-27)35(41)46-49(31)37(52)55-39(4,5)6/h9-11,13-14,16-19,23,25H,12,15,20-22,24H2,1-8H3/b34-30-.
What are the key properties of tert-butyl 5-[(Z)-1-[6-[2-[[4-(dimethylamino)-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-(dimethylamino)-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 769.84 g/mol, XLogP of 8.75, 12 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-(dimethylamino)-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 134530929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).