4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide

C28H23Cl3N4O2 — CID 54189227

About 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide

4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 54189227) has the molecular formula C28H23Cl3N4O2 and a molecular weight of 553.88 g/mol. Its IUPAC name is 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 54189227
• Molecular Formula: C28H23Cl3N4O2
• Molecular Weight: 553.88 g/mol
• Exact Mass: 552.09
• IUPAC Name: 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: O=C(C=Cc1ccc(C(=O)NCc2ccccn2)cc1)NCc1cccn1-c1ccc(Cl)c(CCl)c1Cl
• InChI: InChI=1S/C28H23Cl3N4O2/c29-16-23-24(30)11-12-25(27(23)31)35-15-3-5-22(35)18-33-26(36)13-8-19-6-9-20(10-7-19)28(37)34-17-21-4-1-2-14-32-21/h1-15H,16-18H2,(H,33,36)(H,34,37)
• InChIKey: PHHZZMODKGMUFO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.88
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (CID 54189227) is 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(C=Cc1ccc(C(=O)NCc2ccccn2)cc1)NCc1cccn1-c1ccc(Cl)c(CCl)c1Cl.

What is the InChIKey of 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is PHHZZMODKGMUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N4O2/c29-16-23-24(30)11-12-25(27(23)31)35-15-3-5-22(35)18-33-26(36)13-8-19-6-9-20(10-7-19)28(37)34-17-21-4-1-2-14-32-21/h1-15H,16-18H2,(H,33,36)(H,34,37).

What are the key properties of 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 553.88 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 54189227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).