tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate

C38H40F2N6O4 — CID 162384718

About tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 162384718) has the molecular formula C38H40F2N6O4 and a molecular weight of 682.77 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 162384718
• Molecular Formula: C38H40F2N6O4
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.31
• IUPAC Name: tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccc5)c(F)c4F)cnc23)ccc1C(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H40F2N6O4/c1-5-25-21-26(11-12-28(25)36(47)43-22-24-15-18-45(19-16-24)37(48)50-38(2,3)4)44-34-35-42-23-30(46(35)20-17-41-34)29-13-14-31(33(40)32(29)39)49-27-9-7-6-8-10-27/h6-14,17,20-21,23-24H,5,15-16,18-19,22H2,1-4H3,(H,41,44)(H,43,47)
• InChIKey: HQAMWJVLSTVWOF-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate (CID 162384718) is tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccc5)c(F)c4F)cnc23)ccc1C(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is HQAMWJVLSTVWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O4/c1-5-25-21-26(11-12-28(25)36(47)43-22-24-15-18-45(19-16-24)37(48)50-38(2,3)4)44-34-35-42-23-30(46(35)20-17-41-34)29-13-14-31(33(40)32(29)39)49-27-9-7-6-8-10-27/h6-14,17,20-21,23-24H,5,15-16,18-19,22H2,1-4H3,(H,41,44)(H,43,47).

What are the key properties of tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 682.77 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-[[3-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 162384718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).