4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one

C26H23ClF2N2O3 — CID 159744960

About 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one

4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one (PubChem CID 159744960) has the molecular formula C26H23ClF2N2O3 and a molecular weight of 484.93 g/mol. Its IUPAC name is 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
• PubChem CID: 159744960
• Molecular Formula: C26H23ClF2N2O3
• Molecular Weight: 484.93 g/mol
• Exact Mass: 484.14
• IUPAC Name: 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
• SMILES: CCC(=O)c1c[nH]c(=O)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
• InChI: InChI=1S/C26H23ClF2N2O3/c1-2-18(32)16-13-31-25(33)24(29)22(16)21-15-12-26(20-9-6-10-30-20,14-7-4-3-5-8-14)34-19(15)11-17(28)23(21)27/h3-5,7-8,11,13,20,30H,2,6,9-10,12H2,1H3,(H,31,33)/t20-,26-/m0/s1
• InChIKey: JIMKBPHJKYDHSB-FNZWTVRRSA-N
• XLogP: 5.15
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one?

The IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one (CID 159744960) is 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one.

What is the SMILES notation for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one?

The canonical SMILES for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one is CCC(=O)c1c[nH]c(=O)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2.

What is the InChIKey of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one?

The InChIKey is JIMKBPHJKYDHSB-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H23ClF2N2O3/c1-2-18(32)16-13-31-25(33)24(29)22(16)21-15-12-26(20-9-6-10-30-20,14-7-4-3-5-8-14)34-19(15)11-17(28)23(21)27/h3-5,7-8,11,13,20,30H,2,6,9-10,12H2,1H3,(H,31,33)/t20-,26-/m0/s1.

What are the key properties of 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one?

4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one has a molecular weight of 484.93 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one is sourced from PubChem (CID 159744960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).