4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide

C26H23ClF4N4O4 — CID 166933798

About 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide

4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 166933798) has the molecular formula C26H23ClF4N4O4 and a molecular weight of 566.94 g/mol. Its IUPAC name is 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 166933798
• Molecular Formula: C26H23ClF4N4O4
• Molecular Weight: 566.94 g/mol
• Exact Mass: 566.13
• IUPAC Name: 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide
• SMILES: COc1cc(F)c([C@H]2C(CNC(=O)c3ccc(Cl)cc3)C(=O)N(c3nccn(CC(F)F)c3=O)[C@H]2C)c(F)c1
• InChI: InChI=1S/C26H23ClF4N4O4/c1-13-21(22-18(28)9-16(39-2)10-19(22)29)17(11-33-24(36)14-3-5-15(27)6-4-14)25(37)35(13)23-26(38)34(8-7-32-23)12-20(30)31/h3-10,13,17,20-21H,11-12H2,1-2H3,(H,33,36)/t13-,17?,21+/m0/s1
• InChIKey: XNEFJTJORMGROM-BTOQJYRJSA-N
• XLogP: 4.01
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide (CID 166933798) is 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide is COc1cc(F)c([C@H]2C(CNC(=O)c3ccc(Cl)cc3)C(=O)N(c3nccn(CC(F)F)c3=O)[C@H]2C)c(F)c1.

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

The InChIKey is XNEFJTJORMGROM-BTOQJYRJSA-N. The full InChI is InChI=1S/C26H23ClF4N4O4/c1-13-21(22-18(28)9-16(39-2)10-19(22)29)17(11-33-24(36)14-3-5-15(27)6-4-14)25(37)35(13)23-26(38)34(8-7-32-23)12-20(30)31/h3-10,13,17,20-21H,11-12H2,1-2H3,(H,33,36)/t13-,17?,21+/m0/s1.

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

4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 566.94 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(4R,5S)-1-[4-(2,2-difluoroethyl)-3-oxopyrazin-2-yl]-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 166933798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).