tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate

C28H32F4N4O8 — CID 59373779

IUPACtert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32F4N4O8/c1-26(2,3)43-24(38)34(15-22(37)16-7-10-19(29)21(13-16)36(40)41)11-12-42-17-8-9-18-20(14-17)35(25(39)44-27(4,5)6)33-23(18)28(30,31)32/h7-10,13-14,22,37H,11-12,15H2,1-6H3/t22-/m0/s1
InChIKeyACEDEXSZVLOXSF-QFIPXVFZSA-N
MW628.58 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate

tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate (PubChem CID 59373779) has the molecular formula C28H32F4N4O8 and a molecular weight of 628.58 g/mol. Its IUPAC name is tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
PubChem CID59373779
Molecular FormulaC28H32F4N4O8
Molecular Weight628.58 g/mol
Exact Mass628.22
IUPAC Nametert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C28H32F4N4O8/c1-26(2,3)43-24(38)34(15-22(37)16-7-10-19(29)21(13-16)36(40)41)11-12-42-17-8-9-18-20(14-17)35(25(39)44-27(4,5)6)33-23(18)28(30,31)32/h7-10,13-14,22,37H,11-12,15H2,1-6H3/t22-/m0/s1
InChIKeyACEDEXSZVLOXSF-QFIPXVFZSA-N
XLogP6.24
TPSA146.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate (CID 59373779) is tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)N(CCOc1ccc2c(C(F)(F)F)nn(C(=O)OC(C)(C)C)c2c1)C[C@H](O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?
The InChIKey is ACEDEXSZVLOXSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F4N4O8/c1-26(2,3)43-24(38)34(15-22(37)16-7-10-19(29)21(13-16)36(40)41)11-12-42-17-8-9-18-20(14-17)35(25(39)44-27(4,5)6)33-23(18)28(30,31)32/h7-10,13-14,22,37H,11-12,15H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate?
tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate has a molecular weight of 628.58 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate is sourced from PubChem (CID 59373779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).