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

C₃₂H₂₉ClF₂N₈O₅ — CID 154943981

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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 154943981) has the molecular formula C₃₂H₂₉ClF₂N₈O₅ and a molecular weight of 679.08 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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 154943981
• Molecular Formula: C₃₂H₂₉ClF₂N₈O₅
• Molecular Weight: 679.08 g/mol
• Exact Mass: 678.19
• 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]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)CN6CCC(C(=O)O)C6)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C32H29ClF2N8O5/c33-23-15-20(1-2-21(23)31(45)42-12-10-41(11-13-42)26(44)18-40-8-5-19(17-40)32(46)47)39-29-30-38-16-24(43(30)9-7-37-29)22-3-4-25(48-14-6-36)28(35)27(22)34/h1-4,7,9,15-16,19H,5,8,10-14,17-18H2,(H,37,39)(H,46,47)
• InChIKey: XYAVECDHICDVAW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 156.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.08
LogP ≤ 5	3.66
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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 154943981) 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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-carboxylic acid is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)CN6CCC(C(=O)O)C6)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]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XYAVECDHICDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N8O5/c33-23-15-20(1-2-21(23)31(45)42-12-10-41(11-13-42)26(44)18-40-8-5-19(17-40)32(46)47)39-29-30-38-16-24(43(30)9-7-37-29)22-3-4-25(48-14-6-36)28(35)27(22)34/h1-4,7,9,15-16,19H,5,8,10-14,17-18H2,(H,37,39)(H,46,47).

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]-2-oxoethyl]pyrrolidine-3-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]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 679.08 g/mol, XLogP of 3.66, 9 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]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154943981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154943981 — identifiers, structure, computed properties (public domain)

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