2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate

C35H36F2N8O5 — CID 167434664

IUPAC2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(-c5cn[nH]c5C)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](CC(=O)[O-])(CC(=O)O)CC1
InChIInChI=1S/C35H36F2N8O5/c1-3-22-14-23(4-5-24(22)35(50)40-15-21-8-12-45(13-9-21,18-29(46)47)19-30(48)49)42-33-34-39-17-28(44(34)11-10-38-33)26-7-6-25(31(36)32(26)37)27-16-41-43-20(27)2/h4-7,10-11,14,16-17,21H,3,8-9,12-13,15,18-19H2,1-2H3,(H4-,38,40,41,42,43,46,47,48,49,50)
InChIKeyXUWVSYUWBGMUTO-UHFFFAOYSA-N
MW686.72 g/mol
LogP3.47
Rot. Bonds12

About 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate

2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate (PubChem CID 167434664) has the molecular formula C35H36F2N8O5 and a molecular weight of 686.72 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate
PubChem CID167434664
Molecular FormulaC35H36F2N8O5
Molecular Weight686.72 g/mol
Exact Mass686.28
IUPAC Name2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(-c5cn[nH]c5C)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](CC(=O)[O-])(CC(=O)O)CC1
InChIInChI=1S/C35H36F2N8O5/c1-3-22-14-23(4-5-24(22)35(50)40-15-21-8-12-45(13-9-21,18-29(46)47)19-30(48)49)42-33-34-39-17-28(44(34)11-10-38-33)26-7-6-25(31(36)32(26)37)27-16-41-43-20(27)2/h4-7,10-11,14,16-17,21H,3,8-9,12-13,15,18-19H2,1-2H3,(H4-,38,40,41,42,43,46,47,48,49,50)
InChIKeyXUWVSYUWBGMUTO-UHFFFAOYSA-N
XLogP3.47
TPSA177.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.72
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate (CID 167434664) is 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate is CCc1cc(Nc2nccn3c(-c4ccc(-c5cn[nH]c5C)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](CC(=O)[O-])(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate?
The InChIKey is XUWVSYUWBGMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O5/c1-3-22-14-23(4-5-24(22)35(50)40-15-21-8-12-45(13-9-21,18-29(46)47)19-30(48)49)42-33-34-39-17-28(44(34)11-10-38-33)26-7-6-25(31(36)32(26)37)27-16-41-43-20(27)2/h4-7,10-11,14,16-17,21H,3,8-9,12-13,15,18-19H2,1-2H3,(H4-,38,40,41,42,43,46,47,48,49,50).
What are the key properties of 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate?
2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 686.72 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-4-[[[4-[[3-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 167434664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).