1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea

C23H28Cl2FN5O3 — CID 58679351

About 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea

1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea (PubChem CID 58679351) has the molecular formula C23H28Cl2FN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
• PubChem CID: 58679351
• Molecular Formula: C23H28Cl2FN5O3
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
• SMILES: CCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2Cl)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1
• InChI: InChI=1S/C23H28Cl2FN5O3/c1-6-22(2,3)15-11-14(29-21(34)28-13-8-7-12(26)16(24)17(13)25)18(30-15)19(32)31-10-9-27-20(33)23(31,4)5/h7-8,11,30H,6,9-10H2,1-5H3,(H,27,33)(H2,28,29,34)
• InChIKey: WGBHRTFCGPYTCL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 106.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?

The IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea (CID 58679351) is 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea.

What is the SMILES notation for 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?

The canonical SMILES for 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea is CCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2Cl)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1.

What is the InChIKey of 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?

The InChIKey is WGBHRTFCGPYTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN5O3/c1-6-22(2,3)15-11-14(29-21(34)28-13-8-7-12(26)16(24)17(13)25)18(30-15)19(32)31-10-9-27-20(33)23(31,4)5/h7-8,11,30H,6,9-10H2,1-5H3,(H,27,33)(H2,28,29,34).

What are the key properties of 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?

1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea has a molecular weight of 512.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea is sourced from PubChem (CID 58679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).