tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate

C40H50F2N8O5 — CID 162384576

About tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 162384576) has the molecular formula C40H50F2N8O5 and a molecular weight of 760.89 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 162384576
• Molecular Formula: C40H50F2N8O5
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.39
• IUPAC Name: tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CCN(CC2CN(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C40H50F2N8O5/c1-6-26-20-28(47-35-36-46-21-31(50(36)19-16-43-35)30-10-11-32(54-5)34(42)33(30)41)8-9-29(26)38(52)45-15-7-14-44-37(51)27-12-17-48(18-13-27)22-25-23-49(24-25)39(53)55-40(2,3)4/h8-11,16,19-21,25,27H,6-7,12-15,17-18,22-24H2,1-5H3,(H,43,47)(H,44,51)(H,45,52)
• InChIKey: QGIWHVPCVCDPNZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate (CID 162384576) is tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CCN(CC2CN(C(=O)OC(C)(C)C)C2)CC1.

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

The InChIKey is QGIWHVPCVCDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N8O5/c1-6-26-20-28(47-35-36-46-21-31(50(36)19-16-43-35)30-10-11-32(54-5)34(42)33(30)41)8-9-29(26)38(52)45-15-7-14-44-37(51)27-12-17-48(18-13-27)22-25-23-49(24-25)39(53)55-40(2,3)4/h8-11,16,19-21,25,27H,6-7,12-15,17-18,22-24H2,1-5H3,(H,43,47)(H,44,51)(H,45,52).

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

tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 760.89 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylcarbamoyl]piperidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 162384576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).