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

C28H37FN4O6 — CID 59373757

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

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (PubChem CID 59373757) has the molecular formula C28H37FN4O6 and a molecular weight of 544.62 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-methylindazole-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-methylindazole-1-carboxylate
• PubChem CID: 59373757
• Molecular Formula: C28H37FN4O6
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
• SMILES: Cc1nn(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/C28H37FN4O6/c1-17-20-10-9-19(15-23(20)33(31-17)26(36)39-28(5,6)7)37-13-12-32(25(35)38-27(2,3)4)16-24(34)18-8-11-21(29)22(30)14-18/h8-11,14-15,24,34H,12-13,16,30H2,1-7H3/t24-/m0/s1
• InChIKey: DWQMMXYQUHNSJJ-DEOSSOPVSA-N
• XLogP: 5.20
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylindazole-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-methylindazole-1-carboxylate (CID 59373757) is tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-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-methylindazole-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-methylindazole-1-carboxylate is Cc1nn(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-methylindazole-1-carboxylate?

The InChIKey is DWQMMXYQUHNSJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37FN4O6/c1-17-20-10-9-19(15-23(20)33(31-17)26(36)39-28(5,6)7)37-13-12-32(25(35)38-27(2,3)4)16-24(34)18-8-11-21(29)22(30)14-18/h8-11,14-15,24,34H,12-13,16,30H2,1-7H3/t24-/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-methylindazole-1-carboxylate?

tert-butyl 6-[2-[[(2R)-2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylindazole-1-carboxylate is sourced from PubChem (CID 59373757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).