[6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate

C29H24F2N6O4 — CID 166579736

About [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate

[6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate (PubChem CID 166579736) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate.

Molecular Properties

• Compound Name: [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate
• PubChem CID: 166579736
• Molecular Formula: C29H24F2N6O4
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate
• SMILES: CCc1c(C(=O)NCc2ccncc2)ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)c1OC=O
• InChI: InChI=1S/C29H24F2N6O4/c1-3-18-19(29(39)35-14-17-8-10-32-11-9-17)4-6-21(26(18)41-16-38)36-27-28-34-15-22(37(28)13-12-33-27)20-5-7-23(40-2)25(31)24(20)30/h4-13,15-16H,3,14H2,1-2H3,(H,33,36)(H,35,39)
• InChIKey: AYLQRLBRPPXKAZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate?

The IUPAC name of [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate (CID 166579736) is [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate.

What is the SMILES notation for [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate?

The canonical SMILES for [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate is CCc1c(C(=O)NCc2ccncc2)ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)c1OC=O.

What is the InChIKey of [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate?

The InChIKey is AYLQRLBRPPXKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c1-3-18-19(29(39)35-14-17-8-10-32-11-9-17)4-6-21(26(18)41-16-38)36-27-28-34-15-22(37(28)13-12-33-27)20-5-7-23(40-2)25(31)24(20)30/h4-13,15-16H,3,14H2,1-2H3,(H,33,36)(H,35,39).

What are the key properties of [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate?

[6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate has a molecular weight of 558.55 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-(pyridin-4-ylmethylcarbamoyl)phenyl] formate is sourced from PubChem (CID 166579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).