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

C26H24ClF2N3O6 — CID 169491226

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169491226) has the molecular formula C26H24ClF2N3O6 and a molecular weight of 547.94 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169491226
• Molecular Formula: C26H24ClF2N3O6
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CC(O)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C26H24ClF2N3O6/c1-38-17-9-19(28)22(20(29)10-17)18-12-32(21-3-2-8-31(25(21)36)11-16(34)13-33)26(37)23(18)30-24(35)14-4-6-15(27)7-5-14/h2-10,16,18,23,33-34H,11-13H2,1H3,(H,30,35)/t16?,18-,23-/m0/s1
• InChIKey: WACSEADFWUSIAM-MCPMDARBSA-N
• XLogP: 2.07
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169491226) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CC(O)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is WACSEADFWUSIAM-MCPMDARBSA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c1-38-17-9-19(28)22(20(29)10-17)18-12-32(21-3-2-8-31(25(21)36)11-16(34)13-33)26(37)23(18)30-24(35)14-4-6-15(27)7-5-14/h2-10,16,18,23,33-34H,11-13H2,1H3,(H,30,35)/t16?,18-,23-/m0/s1.

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 547.94 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2,3-dihydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169491226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).