N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C34H42F2N7O2+ — CID 162384529

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

N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 162384529) has the molecular formula C34H42F2N7O2+ and a molecular weight of 618.75 g/mol. Its IUPAC name is N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 162384529
• Molecular Formula: C34H42F2N7O2+
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.34
• IUPAC Name: N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](CC)(CC2CNC2)CC1
• InChI: InChI=1S/C34H41F2N7O2/c1-4-24-16-25(6-7-26(24)34(44)40-19-22-10-14-43(5-2,15-11-22)21-23-17-37-18-23)41-32-33-39-20-28(42(33)13-12-38-32)27-8-9-29(45-3)31(36)30(27)35/h6-9,12-13,16,20,22-23,37H,4-5,10-11,14-15,17-19,21H2,1-3H3,(H-,38,40,41,44)/p+1
• InChIKey: UAZGKEZFNHTGQG-UHFFFAOYSA-O
• XLogP: 5.18
• TPSA: 92.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 162384529) is N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

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

The canonical SMILES for N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](CC)(CC2CNC2)CC1.

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

The InChIKey is UAZGKEZFNHTGQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41F2N7O2/c1-4-24-16-25(6-7-26(24)34(44)40-19-22-10-14-43(5-2,15-11-22)21-23-17-37-18-23)41-32-33-39-20-28(42(33)13-12-38-32)27-8-9-29(45-3)31(36)30(27)35/h6-9,12-13,16,20,22-23,37H,4-5,10-11,14-15,17-19,21H2,1-3H3,(H-,38,40,41,44)/p+1.

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

N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 618.75 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(azetidin-3-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 162384529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).