tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate

C27H35FN4O4 — CID 68748613

IUPACtert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate
SMILESCN(CCNCc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O4/c1-26(2,3)35-24(33)31(7)13-12-29-16-20-14-18(8-10-22(20)28)19-9-11-23-21(15-19)17-30-32(23)25(34)36-27(4,5)6/h8-11,14-15,17,29H,12-13,16H2,1-7H3
InChIKeyLGQOGMHZVGIYAO-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate

tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate (PubChem CID 68748613) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate
PubChem CID68748613
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate
SMILESCN(CCNCc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O4/c1-26(2,3)35-24(33)31(7)13-12-29-16-20-14-18(8-10-22(20)28)19-9-11-23-21(15-19)17-30-32(23)25(34)36-27(4,5)6/h8-11,14-15,17,29H,12-13,16H2,1-7H3
InChIKeyLGQOGMHZVGIYAO-UHFFFAOYSA-N
XLogP5.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate (CID 68748613) is tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate is CN(CCNCc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate?
The InChIKey is LGQOGMHZVGIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-26(2,3)35-24(33)31(7)13-12-29-16-20-14-18(8-10-22(20)28)19-9-11-23-21(15-19)17-30-32(23)25(34)36-27(4,5)6/h8-11,14-15,17,29H,12-13,16H2,1-7H3.
What are the key properties of tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-fluoro-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 68748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).