methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C26H23Cl2FN6O3 — CID 174223266

About methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 174223266) has the molecular formula C26H23Cl2FN6O3 and a molecular weight of 557.41 g/mol. Its IUPAC name is methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 174223266
• Molecular Formula: C26H23Cl2FN6O3
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.12
• IUPAC Name: methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: COC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cnc(F)c5Cl)cc34)cn1)C2
• InChI: InChI=1S/C26H23Cl2FN6O3/c1-14(21-18(27)9-31-24(29)22(21)28)38-16-4-5-19-17(7-16)23(33-32-19)15-3-6-20(30-8-15)34-10-26(11-34)12-35(13-26)25(36)37-2/h3-9,14H,10-13H2,1-2H3,(H,32,33)
• InChIKey: VGPLVXSIUHQQEC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 174223266) is methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cnc(F)c5Cl)cc34)cn1)C2.

What is the InChIKey of methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is VGPLVXSIUHQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN6O3/c1-14(21-18(27)9-31-24(29)22(21)28)38-16-4-5-19-17(7-16)23(33-32-19)15-3-6-20(30-8-15)34-10-26(11-34)12-35(13-26)25(36)37-2/h3-9,14H,10-13H2,1-2H3,(H,32,33).

What are the key properties of methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 557.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 174223266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).