1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide

C38H47F2N8O3+ — CID 162384758

About 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide

1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide (PubChem CID 162384758) has the molecular formula C38H47F2N8O3+ and a molecular weight of 701.84 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide
• PubChem CID: 162384758
• Molecular Formula: C38H47F2N8O3+
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.37
• IUPAC Name: 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC(NC(=O)C2CC[N+](C)(CC3CNC3)CC2)C1
• InChI: InChI=1S/C38H46F2N8O3/c1-4-25-17-27(45-35-36-43-21-31(47(36)12-11-42-35)30-7-8-32(51-3)34(40)33(30)39)5-6-29(25)38(50)44-20-23-15-28(16-23)46-37(49)26-9-13-48(2,14-10-26)22-24-18-41-19-24/h5-8,11-12,17,21,23-24,26,28,41H,4,9-10,13-16,18-20,22H2,1-3H3,(H2-,42,44,45,46,49,50)/p+1
• InChIKey: OKCGZEGRUFDIEY-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide?

The IUPAC name of 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide (CID 162384758) is 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC(NC(=O)C2CC[N+](C)(CC3CNC3)CC2)C1.

What is the InChIKey of 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide?

The InChIKey is OKCGZEGRUFDIEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46F2N8O3/c1-4-25-17-27(45-35-36-43-21-31(47(36)12-11-42-35)30-7-8-32(51-3)34(40)33(30)39)5-6-29(25)38(50)44-20-23-15-28(16-23)46-37(49)26-9-13-48(2,14-10-26)22-24-18-41-19-24/h5-8,11-12,17,21,23-24,26,28,41H,4,9-10,13-16,18-20,22H2,1-3H3,(H2-,42,44,45,46,49,50)/p+1.

What are the key properties of 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide?

1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide has a molecular weight of 701.84 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-3-ylmethyl)-N-[3-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]cyclobutyl]-1-methylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 162384758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).