1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid

C32H31ClF2N8O4 — CID 154943984

About 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid

1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 154943984) has the molecular formula C32H31ClF2N8O4 and a molecular weight of 665.10 g/mol. Its IUPAC name is 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 154943984
• Molecular Formula: C32H31ClF2N8O4
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.21
• IUPAC Name: 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
• SMILES: N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCCC6C(=O)O)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C32H31ClF2N8O4/c33-23-18-20(3-4-21(23)31(44)42-15-12-40(13-16-42)11-14-41-9-1-2-24(41)32(45)46)39-29-30-38-19-25(43(30)10-8-37-29)22-5-6-26(47-17-7-36)28(35)27(22)34/h3-6,8,10,18-19,24H,1-2,9,11-17H2,(H,37,39)(H,45,46)
• InChIKey: IWLOOCBIAQVDSP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 139.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid (CID 154943984) is 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCCC6C(=O)O)CC5)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IWLOOCBIAQVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N8O4/c33-23-18-20(3-4-21(23)31(44)42-15-12-40(13-16-42)11-14-41-9-1-2-24(41)32(45)46)39-29-30-38-19-25(43(30)10-8-37-29)22-5-6-26(47-17-7-36)28(35)27(22)34/h3-6,8,10,18-19,24H,1-2,9,11-17H2,(H,37,39)(H,45,46).

What are the key properties of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid?

1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 665.10 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154943984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).