tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate

C31H36F2N6O5 — CID 162384404

About tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 162384404) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 162384404
• Molecular Formula: C31H36F2N6O5
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36F2N6O5/c1-6-19-17-20(7-8-21(19)29(40)35-12-15-43-16-13-36-30(41)44-31(2,3)4)38-27-28-37-18-23(39(28)14-11-34-27)22-9-10-24(42-5)26(33)25(22)32/h7-11,14,17-18H,6,12-13,15-16H2,1-5H3,(H,34,38)(H,35,40)(H,36,41)
• InChIKey: ODUJTONOLMFHFD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate (CID 162384404) is tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is ODUJTONOLMFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-6-19-17-20(7-8-21(19)29(40)35-12-15-43-16-13-36-30(41)44-31(2,3)4)38-27-28-37-18-23(39(28)14-11-34-27)22-9-10-24(42-5)26(33)25(22)32/h7-11,14,17-18H,6,12-13,15-16H2,1-5H3,(H,34,38)(H,35,40)(H,36,41).

What are the key properties of tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 610.66 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162384404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).