2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid

C32H32F2N8O5 — CID 175841156

About 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid

2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid (PubChem CID 175841156) has the molecular formula C32H32F2N8O5 and a molecular weight of 646.66 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid
• PubChem CID: 175841156
• Molecular Formula: C32H32F2N8O5
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.25
• IUPAC Name: 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2CCNC2)CC1.O=CO
• InChI: InChI=1S/C31H30F2N8O3.CH2O2/c1-19-16-21(2-3-22(19)31(43)40-13-11-39(12-14-40)30(42)20-6-8-35-17-20)38-28-29-37-18-24(41(29)10-9-36-28)23-4-5-25(44-15-7-34)27(33)26(23)32;2-1-3/h2-5,9-10,16,18,20,35H,6,8,11-15,17H2,1H3,(H,36,38);1H,(H,2,3)/t20-;/m1./s1
• InChIKey: LZYICPNOIQEVPH-VEIFNGETSA-N
• XLogP: 3.22
• TPSA: 165.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid?

The IUPAC name of 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid (CID 175841156) is 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid.

What is the SMILES notation for 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid?

The canonical SMILES for 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2CCNC2)CC1.O=CO.

What is the InChIKey of 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid?

The InChIKey is LZYICPNOIQEVPH-VEIFNGETSA-N. The full InChI is InChI=1S/C31H30F2N8O3.CH2O2/c1-19-16-21(2-3-22(19)31(43)40-13-11-39(12-14-40)30(42)20-6-8-35-17-20)38-28-29-37-18-24(41(29)10-9-36-28)23-4-5-25(44-15-7-34)27(33)26(23)32;2-1-3/h2-5,9-10,16,18,20,35H,6,8,11-15,17H2,1H3,(H,36,38);1H,(H,2,3)/t20-;/m1./s1.

What are the key properties of 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid?

2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid has a molecular weight of 646.66 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid is sourced from PubChem (CID 175841156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).