N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

C28H31F2N9OS — CID 71033482

About N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 71033482) has the molecular formula C28H31F2N9OS and a molecular weight of 579.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• PubChem CID: 71033482
• Molecular Formula: C28H31F2N9OS
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• SMILES: Cc1cn2c(-c3cnn(CC(=O)Nc4c(F)cccc4F)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1
• InChI: InChI=1S/C28H31F2N9OS/c1-17-5-4-8-37(12-17)15-20-9-25(41-36-20)35-27-28-31-11-23(39(28)13-18(2)33-27)19-10-32-38(14-19)16-24(40)34-26-21(29)6-3-7-22(26)30/h3,6-7,10-11,13-14,17,25H,4-5,8-9,12,15-16H2,1-2H3,(H,33,35)(H,34,40)
• InChIKey: ZEMFDBRMCCKHAF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 71033482) is N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)Nc4c(F)cccc4F)c3)cnc2c(NC2CC(CN3CCCC(C)C3)=NS2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

The InChIKey is ZEMFDBRMCCKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9OS/c1-17-5-4-8-37(12-17)15-20-9-25(41-36-20)35-27-28-31-11-23(39(28)13-18(2)33-27)19-10-32-38(14-19)16-24(40)34-26-21(29)6-3-7-22(26)30/h3,6-7,10-11,13-14,17,25H,4-5,8-9,12,15-16H2,1-2H3,(H,33,35)(H,34,40).

What are the key properties of N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?

N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 579.68 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-4,5-dihydro-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 71033482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).