4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

C27H26ClF2N3O5 — CID 169319443

About 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319443) has the molecular formula C27H26ClF2N3O5 and a molecular weight of 545.97 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319443
• Molecular Formula: C27H26ClF2N3O5
• Molecular Weight: 545.97 g/mol
• Exact Mass: 545.15
• IUPAC Name: 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COCCn1cccc(N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1=O
• InChI: InChI=1S/C27H26ClF2N3O5/c1-15-22(23-19(29)13-18(38-3)14-20(23)30)24(31-25(34)16-6-8-17(28)9-7-16)27(36)33(15)21-5-4-10-32(26(21)35)11-12-37-2/h4-10,13-15,22,24H,11-12H2,1-3H3,(H,31,34)/t15-,22-,24-/m0/s1
• InChIKey: GTVNFPNFUHVKHK-PPYUERFYSA-N
• XLogP: 3.75
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.97
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (CID 169319443) is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is COCCn1cccc(N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1=O.

What is the InChIKey of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is GTVNFPNFUHVKHK-PPYUERFYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O5/c1-15-22(23-19(29)13-18(38-3)14-20(23)30)24(31-25(34)16-6-8-17(28)9-7-16)27(36)33(15)21-5-4-10-32(26(21)35)11-12-37-2/h4-10,13-15,22,24H,11-12H2,1-3H3,(H,31,34)/t15-,22-,24-/m0/s1.

What are the key properties of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 545.97 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).