4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide

C26H22ClF2N5O3 — CID 166934108

About 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide

4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 166934108) has the molecular formula C26H22ClF2N5O3 and a molecular weight of 525.94 g/mol. Its IUPAC name is 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 166934108
• Molecular Formula: C26H22ClF2N5O3
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.14
• IUPAC Name: 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)C2CNC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C26H22ClF2N5O3/c1-14-31-32-24-22(4-3-9-33(14)24)34-13-19(23-20(28)10-17(37-2)11-21(23)29)18(26(34)36)12-30-25(35)15-5-7-16(27)8-6-15/h3-11,18-19H,12-13H2,1-2H3,(H,30,35)/t18?,19-/m1/s1
• InChIKey: HHRQQOUJSGJWPB-MUMRKEEXSA-N
• XLogP: 4.15
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide (CID 166934108) is 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn4c(C)nnc34)C(=O)C2CNC(=O)c2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide?

The InChIKey is HHRQQOUJSGJWPB-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3/c1-14-31-32-24-22(4-3-9-33(14)24)34-13-19(23-20(28)10-17(37-2)11-21(23)29)18(26(34)36)12-30-25(35)15-5-7-16(27)8-6-15/h3-11,18-19H,12-13H2,1-2H3,(H,30,35)/t18?,19-/m1/s1.

What are the key properties of 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide?

4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 525.94 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 166934108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).