1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C25H23FN4OS — CID 162743926

About 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743926) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 162743926
• Molecular Formula: C25H23FN4OS
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.16
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@H]2CCCN2c2ccccc2)cs1)c1cccn1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H23FN4OS/c26-19-12-10-18(11-13-19)16-29-14-4-9-23(29)24(31)28-25-27-21(17-32-25)22-8-5-15-30(22)20-6-2-1-3-7-20/h1-4,6-7,9-14,17,22H,5,8,15-16H2,(H,27,28,31)/t22-/m1/s1
• InChIKey: ZSPAKHJOMZKKLA-JOCHJYFZSA-N
• XLogP: 5.73
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743926) is 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2CCCN2c2ccccc2)cs1)c1cccn1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is ZSPAKHJOMZKKLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23FN4OS/c26-19-12-10-18(11-13-19)16-29-14-4-9-23(29)24(31)28-25-27-21(17-32-25)22-8-5-15-30(22)20-6-2-1-3-7-20/h1-4,6-7,9-14,17,22H,5,8,15-16H2,(H,27,28,31)/t22-/m1/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).