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

C23H23FN6OS — CID 162743952

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

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743952) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 162743952
• Molecular Formula: C23H23FN6OS
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.16
• IUPAC Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: Cc1cn(C(C)C)nc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccnc(F)c2)n1
• InChI: InChI=1S/C23H23FN6OS/c1-15(2)30-12-16(3)19(28-30)7-6-18-14-32-23(26-18)27-22(31)20-5-4-10-29(20)13-17-8-9-25-21(24)11-17/h4-12,14-15H,13H2,1-3H3,(H,26,27,31)/b7-6+
• InChIKey: DMLZTBJXSXEKKW-VOTSOKGWSA-N
• XLogP: 5.04
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.04
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 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743952) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

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

The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is Cc1cn(C(C)C)nc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccnc(F)c2)n1.

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

The InChIKey is DMLZTBJXSXEKKW-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-15(2)30-12-16(3)19(28-30)7-6-18-14-32-23(26-18)27-22(31)20-5-4-10-29(20)13-17-8-9-25-21(24)11-17/h4-12,14-15H,13H2,1-3H3,(H,26,27,31)/b7-6+.

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

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(4-methyl-1-propan-2-ylpyrazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).