tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate

C29H29FN8O3 — CID 22965733

About tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22965733) has the molecular formula C29H29FN8O3 and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 22965733
• Molecular Formula: C29H29FN8O3
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
• SMILES: Cn1ccnc1-c1nc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2nc1NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H29FN8O3/c1-29(2,3)41-28(40)33-16-20(39)34-25-23(26-32-14-15-37(26)4)35-22-21(17-10-12-31-13-11-17)24(38(5)27(22)36-25)18-6-8-19(30)9-7-18/h6-15H,16H2,1-5H3,(H,33,40)(H,34,36,39)
• InChIKey: RQILKCYVNGAZPA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate (CID 22965733) is tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate is Cn1ccnc1-c1nc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2nc1NC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is RQILKCYVNGAZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O3/c1-29(2,3)41-28(40)33-16-20(39)34-25-23(26-32-14-15-37(26)4)35-22-21(17-10-12-31-13-11-17)24(38(5)27(22)36-25)18-6-8-19(30)9-7-18/h6-15H,16H2,1-5H3,(H,33,40)(H,34,36,39).

What are the key properties of tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 556.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-(4-fluorophenyl)-5-methyl-2-(1-methylimidazol-2-yl)-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22965733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).