1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide

C32H28BrF2N7O2 — CID 155531893

About 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 155531893) has the molecular formula C32H28BrF2N7O2 and a molecular weight of 660.52 g/mol. Its IUPAC name is 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 155531893
• Molecular Formula: C32H28BrF2N7O2
• Molecular Weight: 660.52 g/mol
• Exact Mass: 659.15
• IUPAC Name: 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(NC(=O)C5(C(=O)Nc6cccc(Br)c6)CC5)cc4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H28BrF2N7O2/c1-17(2)42-18(3)37-28-24(34)13-19(14-26(28)42)27-25(35)16-36-31(41-27)40-22-9-7-21(8-10-22)38-29(43)32(11-12-32)30(44)39-23-6-4-5-20(33)15-23/h4-10,13-17H,11-12H2,1-3H3,(H,38,43)(H,39,44)(H,36,40,41)
• InChIKey: ATTRTXXLKRFNTK-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.52
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide (CID 155531893) is 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(NC(=O)C5(C(=O)Nc6cccc(Br)c6)CC5)cc4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is ATTRTXXLKRFNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrF2N7O2/c1-17(2)42-18(3)37-28-24(34)13-19(14-26(28)42)27-25(35)16-36-31(41-27)40-22-9-7-21(8-10-22)38-29(43)32(11-12-32)30(44)39-23-6-4-5-20(33)15-23/h4-10,13-17H,11-12H2,1-3H3,(H,38,43)(H,39,44)(H,36,40,41).

What are the key properties of 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 660.52 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(3-bromophenyl)-1-N-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155531893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).