Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C₂₇H₂₆ClF₂N₅O₃ — CID 155412962

About Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155412962) has the molecular formula C₂₇H₂₆ClF₂N₅O₃ and a molecular weight of 541.99 g/mol. Its IUPAC name is ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

• Compound Name: Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• PubChem CID: 155412962
• Molecular Formula: C₂₇H₂₆ClF₂N₅O₃
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• SMILES: CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)c(F)c3)c(F)c2n1
• InChI: InChI=1S/C27H26ClF2N5O3/c1-2-38-27(36)26(25-22-4-3-7-34(22)15-31-25)35-14-18-19(28)13-17(23(30)24(18)32-35)16-5-6-21(20(29)12-16)33-8-10-37-11-9-33/h5-6,12-15,26H,2-4,7-11H2,1H3
• InChIKey: JIHNFKNNUQRSJD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The IUPAC name of Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155412962) is ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

What is the SMILES notation for Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The canonical SMILES for Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)c(F)c3)c(F)c2n1.

What is the InChIKey of Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The InChIKey is JIHNFKNNUQRSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O3/c1-2-38-27(36)26(25-22-4-3-7-34(22)15-31-25)35-14-18-19(28)13-17(23(30)24(18)32-35)16-5-6-21(20(29)12-16)33-8-10-37-11-9-33/h5-6,12-15,26H,2-4,7-11H2,1H3.

What are the key properties of Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 541.99 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155412962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155412962 — identifiers, structure, computed properties (public domain)

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