1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H30ClF2N5O3 — CID 144803878

About 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 144803878) has the molecular formula C33H30ClF2N5O3 and a molecular weight of 618.08 g/mol. Its IUPAC name is 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 144803878
• Molecular Formula: C33H30ClF2N5O3
• Molecular Weight: 618.08 g/mol
• Exact Mass: 617.20
• IUPAC Name: 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]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-c1cc(CN(C)C)ccc1Cl
• InChI: InChI=1S/C33H30ClF2N5O3/c1-41(2)19-20-3-9-26(34)25(17-20)24-12-16-38-30(24)29(11-15-37)44-28-10-8-23(18-27(28)36)40-32(43)33(13-14-33)31(42)39-22-6-4-21(35)5-7-22/h3-12,15-18,37-38H,13-14,19H2,1-2H3,(H,39,42)(H,40,43)/b29-11+,37-15+
• InChIKey: GXEUMVOFUNWWRT-IYCXPTCFSA-N
• XLogP: 7.10
• TPSA: 110.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.08
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
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-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 144803878) is 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]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-c1cc(CN(C)C)ccc1Cl.

What is the InChIKey of 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GXEUMVOFUNWWRT-IYCXPTCFSA-N. The full InChI is InChI=1S/C33H30ClF2N5O3/c1-41(2)19-20-3-9-26(34)25(17-20)24-12-16-38-30(24)29(11-15-37)44-28-10-8-23(18-27(28)36)40-32(43)33(13-14-33)31(42)39-22-6-4-21(35)5-7-22/h3-12,15-18,37-38H,13-14,19H2,1-2H3,(H,39,42)(H,40,43)/b29-11+,37-15+.

What are the key properties of 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]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-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 618.08 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 144803878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).