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

C28H29F2N9OS — CID 59503836

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

N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 59503836) has the molecular formula C28H29F2N9OS and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• PubChem CID: 59503836
• Molecular Formula: C28H29F2N9OS
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.22
• IUPAC Name: N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
• SMILES: Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
• InChI: InChI=1S/C28H29F2N9OS/c1-18-14-39-23(20-12-33-38(15-20)17-24(40)31-11-19-6-5-7-22(29)26(19)30)13-32-28(39)27(34-18)35-25-10-21(36-41-25)16-37-8-3-2-4-9-37/h5-7,10,12-15H,2-4,8-9,11,16-17H2,1H3,(H,31,40)(H,34,35)
• InChIKey: TTXUUHWJDGZPDA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 59503836) is N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)NCc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1.

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

The InChIKey is TTXUUHWJDGZPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9OS/c1-18-14-39-23(20-12-33-38(15-20)17-24(40)31-11-19-6-5-7-22(29)26(19)30)13-32-28(39)27(34-18)35-25-10-21(36-41-25)16-37-8-3-2-4-9-37/h5-7,10,12-15H,2-4,8-9,11,16-17H2,1H3,(H,31,40)(H,34,35).

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

N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 577.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-difluorophenyl)methyl]-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 59503836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).