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

C28H25Cl2FN6O3 — CID 71680447

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

4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide (PubChem CID 71680447) has the molecular formula C28H25Cl2FN6O3 and a molecular weight of 583.45 g/mol. Its IUPAC name is 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide
• PubChem CID: 71680447
• Molecular Formula: C28H25Cl2FN6O3
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.13
• IUPAC Name: 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide
• SMILES: COc1cnc(C(=O)N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
• InChI: InChI=1S/C28H25Cl2FN6O3/c1-14(2)36-24-22(34-26(36)21-19(40-5)13-32-25(33-21)28(39)35(3)4)27(38)37(18-8-6-7-17(30)20(18)31)23(24)15-9-11-16(29)12-10-15/h6-14,23H,1-5H3
• InChIKey: QTUAZALBHQZXSS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide (CID 71680447) is 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide.

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

The canonical SMILES for 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide is COc1cnc(C(=O)N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.

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

The InChIKey is QTUAZALBHQZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN6O3/c1-14(2)36-24-22(34-26(36)21-19(40-5)13-32-25(33-21)28(39)35(3)4)27(38)37(18-8-6-7-17(30)20(18)31)23(24)15-9-11-16(29)12-10-15/h6-14,23H,1-5H3.

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

4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide has a molecular weight of 583.45 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-N,N-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 71680447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).