2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide

C31H29Cl2FN4O3 — CID 71679598

About 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide

2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide (PubChem CID 71679598) has the molecular formula C31H29Cl2FN4O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide
• PubChem CID: 71679598
• Molecular Formula: C31H29Cl2FN4O3
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide
• SMILES: COc1ccc(CC(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
• InChI: InChI=1S/C31H29Cl2FN4O3/c1-17(2)37-29-27(35-30(37)21-15-18(9-14-24(21)41-5)16-25(39)36(3)4)31(40)38(23-8-6-7-22(33)26(23)34)28(29)19-10-12-20(32)13-11-19/h6-15,17,28H,16H2,1-5H3
• InChIKey: XPLGYKPBWAJRTH-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide (CID 71679598) is 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide is COc1ccc(CC(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.

What is the InChIKey of 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide?

The InChIKey is XPLGYKPBWAJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3/c1-17(2)37-29-27(35-30(37)21-15-18(9-14-24(21)41-5)16-25(39)36(3)4)31(40)38(23-8-6-7-22(33)26(23)34)28(29)19-10-12-20(32)13-11-19/h6-15,17,28H,16H2,1-5H3.

What are the key properties of 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide?

2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide has a molecular weight of 595.50 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 71679598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).