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

C24H19ClF4N4O4 — CID 169319110

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

4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319110) has the molecular formula C24H19ClF4N4O4 and a molecular weight of 538.89 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319110
• Molecular Formula: C24H19ClF4N4O4
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.10
• IUPAC Name: 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cncn(CC(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C24H19ClF4N4O4/c1-37-14-6-16(26)20(17(27)7-14)15-9-33(18-8-30-11-32(23(18)35)10-19(28)29)24(36)21(15)31-22(34)12-2-4-13(25)5-3-12/h2-8,11,15,19,21H,9-10H2,1H3,(H,31,34)/t15-,21-/m0/s1
• InChIKey: VYPXJPIJJOKNEE-BTYIYWSLSA-N
• XLogP: 3.38
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319110) is 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cncn(CC(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is VYPXJPIJJOKNEE-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H19ClF4N4O4/c1-37-14-6-16(26)20(17(27)7-14)15-9-33(18-8-30-11-32(23(18)35)10-19(28)29)24(36)21(15)31-22(34)12-2-4-13(25)5-3-12/h2-8,11,15,19,21H,9-10H2,1H3,(H,31,34)/t15-,21-/m0/s1.

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

4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 538.89 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).