N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

C21H19FN6OS — CID 162743641

About N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743641) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 162743641
• Molecular Formula: C21H19FN6OS
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.13
• IUPAC Name: N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
• SMILES: Cc1c(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)ncn1C
• InChI: InChI=1S/C21H19FN6OS/c1-14-17(24-13-27(14)2)6-5-16-12-30-21(25-16)26-20(29)18-4-3-9-28(18)11-15-7-8-23-19(22)10-15/h3-10,12-13H,11H2,1-2H3,(H,25,26,29)/b6-5+
• InChIKey: ZIFKFVHJAJGNOJ-AATRIKPKSA-N
• XLogP: 3.99
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743641) is N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is Cc1c(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)ncn1C.

What is the InChIKey of N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The InChIKey is ZIFKFVHJAJGNOJ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-14-17(24-13-27(14)2)6-5-16-12-30-21(25-16)26-20(29)18-4-3-9-28(18)11-15-7-8-23-19(22)10-15/h3-10,12-13H,11H2,1-2H3,(H,25,26,29)/b6-5+.

What are the key properties of N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(1,5-dimethylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).