2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide

C22H21Cl2FN4O3 — CID 89218563

About 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide

2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 89218563) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
• PubChem CID: 89218563
• Molecular Formula: C22H21Cl2FN4O3
• Molecular Weight: 479.34 g/mol
• Exact Mass: 478.10
• IUPAC Name: 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
• SMILES: Cc1cc(C(=O)N(C)C)[nH]c1C(=O)NCc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F
• InChI: InChI=1S/C22H21Cl2FN4O3/c1-11-6-17(22(31)29(2)3)28-19(11)21(30)27-10-12-4-5-16(24)20(18(12)25)32-15-8-13(23)7-14(26)9-15/h4-9,28H,10,26H2,1-3H3,(H,27,30)
• InChIKey: UGEFFOZOKXMCMA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 100.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.34
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide?

The IUPAC name of 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide (CID 89218563) is 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide?

The canonical SMILES for 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1cc(C(=O)N(C)C)[nH]c1C(=O)NCc1ccc(Cl)c(Oc2cc(N)cc(Cl)c2)c1F.

What is the InChIKey of 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide?

The InChIKey is UGEFFOZOKXMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-11-6-17(22(31)29(2)3)28-19(11)21(30)27-10-12-4-5-16(24)20(18(12)25)32-15-8-13(23)7-14(26)9-15/h4-9,28H,10,26H2,1-3H3,(H,27,30).

What are the key properties of 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide?

2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 479.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 89218563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).