tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate

C28H37FN4O7 — CID 59373788

About tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (PubChem CID 59373788) has the molecular formula C28H37FN4O7 and a molecular weight of 560.62 g/mol. Its IUPAC name is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
• PubChem CID: 59373788
• Molecular Formula: C28H37FN4O7
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
• SMILES: COc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(C[C@H](O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C28H37FN4O7/c1-27(2,3)39-25(35)32(16-23(34)17-8-11-20(29)21(30)14-17)12-13-38-18-9-10-19-22(15-18)33(31-24(19)37-7)26(36)40-28(4,5)6/h8-11,14-15,23,34H,12-13,16,30H2,1-7H3/t23-/m0/s1
• InChIKey: QEXMHICVSNFUIC-QHCPKHFHSA-N
• XLogP: 4.90
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate (CID 59373788) is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate is COc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(C[C@H](O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12.

What is the InChIKey of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?

The InChIKey is QEXMHICVSNFUIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37FN4O7/c1-27(2,3)39-25(35)32(16-23(34)17-8-11-20(29)21(30)14-17)12-13-38-18-9-10-19-22(15-18)33(31-24(19)37-7)26(36)40-28(4,5)6/h8-11,14-15,23,34H,12-13,16,30H2,1-7H3/t23-/m0/s1.

What are the key properties of tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate?

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate is sourced from PubChem (CID 59373788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).