N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

C26H24F2N6O2S — CID 162744051

About N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162744051) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 162744051
• Molecular Formula: C26H24F2N6O2S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
• SMILES: CC(=O)Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1F
• InChI: InChI=1S/C26H24F2N6O2S/c1-16(35)30-20-7-6-18(13-19(20)27)34-11-3-4-22(34)21-15-37-26(31-21)32-25(36)23-5-2-10-33(23)14-17-8-9-29-24(28)12-17/h2,5-10,12-13,15,22H,3-4,11,14H2,1H3,(H,30,35)(H,31,32,36)/t22-/m1/s1
• InChIKey: LYGLEWJWBHFEMK-JOCHJYFZSA-N
• XLogP: 5.22
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162744051) is N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CC(=O)Nc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)cc1F.

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

The InChIKey is LYGLEWJWBHFEMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-16(35)30-20-7-6-18(13-19(20)27)34-11-3-4-22(34)21-15-37-26(31-21)32-25(36)23-5-2-10-33(23)14-17-8-9-29-24(28)12-17/h2,5-10,12-13,15,22H,3-4,11,14H2,1H3,(H,30,35)(H,31,32,36)/t22-/m1/s1.

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

N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-(4-acetamido-3-fluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).