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

C27H26F3N5O3 — CID 155413042

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

ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate (PubChem CID 155413042) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate
• PubChem CID: 155413042
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate
• SMILES: CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(F)cc(-c3ccc(N4CCOCC4)c(F)c3)cc2n1
• InChI: InChI=1S/C27H26F3N5O3/c1-2-38-27(36)26(25-24-12-18(28)13-34(24)15-31-25)35-14-19-20(29)10-17(11-22(19)32-35)16-3-4-23(21(30)9-16)33-5-7-37-8-6-33/h3-4,9-11,14-15,18,26H,2,5-8,12-13H2,1H3/t18-,26?/m1/s1
• InChIKey: JHYLJBUCPLVMQK-QOBPCVTDSA-N
• XLogP: 4.06
• 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	525.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate (CID 155413042) is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(F)cc(-c3ccc(N4CCOCC4)c(F)c3)cc2n1.

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

The InChIKey is JHYLJBUCPLVMQK-QOBPCVTDSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-2-38-27(36)26(25-24-12-18(28)13-34(24)15-31-25)35-14-19-20(29)10-17(11-22(19)32-35)16-3-4-23(21(30)9-16)33-5-7-37-8-6-33/h3-4,9-11,14-15,18,26H,2,5-8,12-13H2,1H3/t18-,26?/m1/s1.

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

ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate has a molecular weight of 525.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate is sourced from PubChem (CID 155413042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).