[1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C27H23F3N8O4 — CID 66789864

About [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66789864) has the molecular formula C27H23F3N8O4 and a molecular weight of 580.53 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66789864
• Molecular Formula: C27H23F3N8O4
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.18
• IUPAC Name: [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: COc1cccc(C(OC(=O)C(F)(F)F)C(=O)Nc2cc(-c3c(Nc4ccn(C)n4)nc4ccccn34)nc(C)n2)c1
• InChI: InChI=1S/C27H23F3N8O4/c1-15-31-18(22-24(33-19-10-12-37(2)36-19)35-21-9-4-5-11-38(21)22)14-20(32-15)34-25(39)23(42-26(40)27(28,29)30)16-7-6-8-17(13-16)41-3/h4-14,23H,1-3H3,(H,33,36)(H,31,32,34,39)
• InChIKey: CYFSVAAYXOLCRE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 137.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66789864) is [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is COc1cccc(C(OC(=O)C(F)(F)F)C(=O)Nc2cc(-c3c(Nc4ccn(C)n4)nc4ccccn34)nc(C)n2)c1.

What is the InChIKey of [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is CYFSVAAYXOLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O4/c1-15-31-18(22-24(33-19-10-12-37(2)36-19)35-21-9-4-5-11-38(21)22)14-20(32-15)34-25(39)23(42-26(40)27(28,29)30)16-7-6-8-17(13-16)41-3/h4-14,23H,1-3H3,(H,33,36)(H,31,32,34,39).

What are the key properties of [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 580.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxyphenyl)-2-[[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66789864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).