1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H31F2N5O3 — CID 144803880

About 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 144803880) has the molecular formula C33H31F2N5O3 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 144803880
• Molecular Formula: C33H31F2N5O3
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.24
• IUPAC Name: 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: [H]/N=C\C=C(\Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1[nH]ccc1-c1cccc(CNCC)c1
• InChI: InChI=1S/C33H31F2N5O3/c1-2-37-20-21-4-3-5-22(18-21)26-13-17-38-30(26)29(12-16-36)43-28-11-10-25(19-27(28)35)40-32(42)33(14-15-33)31(41)39-24-8-6-23(34)7-9-24/h3-13,16-19,36-38H,2,14-15,20H2,1H3,(H,39,41)(H,40,42)/b29-12+,36-16-
• InChIKey: DFYHOVNAQXSFTL-RVELWHGISA-N
• XLogP: 6.50
• TPSA: 119.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 144803880) is 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is [H]/N=C\C=C(\Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1[nH]ccc1-c1cccc(CNCC)c1.

What is the InChIKey of 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is DFYHOVNAQXSFTL-RVELWHGISA-N. The full InChI is InChI=1S/C33H31F2N5O3/c1-2-37-20-21-4-3-5-22(18-21)26-13-17-38-30(26)29(12-16-36)43-28-11-10-25(19-27(28)35)40-32(42)33(14-15-33)31(41)39-24-8-6-23(34)7-9-24/h3-13,16-19,36-38H,2,14-15,20H2,1H3,(H,39,41)(H,40,42)/b29-12+,36-16-.

What are the key properties of 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 583.64 g/mol, XLogP of 6.50, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 144803880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).