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

C32H32ClF2N7O5 — CID 151965383

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

1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 151965383) has the molecular formula C32H32ClF2N7O5 and a molecular weight of 668.10 g/mol. Its IUPAC name is 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 151965383
• Molecular Formula: C32H32ClF2N7O5
• Molecular Weight: 668.10 g/mol
• Exact Mass: 667.21
• IUPAC Name: 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: CN(CCOCCN1CCC(C(=O)O)CC1)C(=O)c1ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)cc1Cl
• InChI: InChI=1S/C32H32ClF2N7O5/c1-40(13-16-46-17-14-41-10-6-20(7-11-41)32(44)45)31(43)22-3-2-21(18-24(22)33)39-29-30-38-19-25(42(30)12-9-37-29)23-4-5-26(47-15-8-36)28(35)27(23)34/h2-5,9,12,18-20H,6-7,10-11,13-17H2,1H3,(H,37,39)(H,44,45)
• InChIKey: TZNWKGZGQMKEIV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 145.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.10
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid (CID 151965383) is 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid is CN(CCOCCN1CCC(C(=O)O)CC1)C(=O)c1ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)cc1Cl.

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

The InChIKey is TZNWKGZGQMKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O5/c1-40(13-16-46-17-14-41-10-6-20(7-11-41)32(44)45)31(43)22-3-2-21(18-24(22)33)39-29-30-38-19-25(42(30)12-9-37-29)23-4-5-26(47-15-8-36)28(35)27(23)34/h2-5,9,12,18-20H,6-7,10-11,13-17H2,1H3,(H,37,39)(H,44,45).

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

1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 668.10 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-methylamino]ethoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 151965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).