tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)

C123H135F21N24O21 — CID 162384407

IUPACtris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/3C39H44F4N8O5.3C2HF3O2/c3*1-4-24-17-26(47-34-35-46-20-29(49(35)12-11-45-34)28-7-8-31(56-39(42)43)33(41)32(28)40)5-6-27(24)37(53)48-13-14-50(30(21-48)38(54)55-3)36(52)25-9-15-51(2,16-10-25)22-23-18-44-19-23;3*3-2(4,5)1(6)7/h3*5-8,11-12,17,20,23,25,30,39,44H,4,9-10,13-16,18-19,21-22H2,1-3H3;3*(H,6,7)
InChIKeyHDHIKDYTEQOKFD-UHFFFAOYSA-N
MW2684.54 g/mol
LogP11.35
Rot. Bonds33

About tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)

tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate) (PubChem CID 162384407) has the molecular formula C123H135F21N24O21 and a molecular weight of 2684.54 g/mol. Its IUPAC name is tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Nametris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)
PubChem CID162384407
Molecular FormulaC123H135F21N24O21
Molecular Weight2684.54 g/mol
Exact Mass2682.99
IUPAC Nametris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/3C39H44F4N8O5.3C2HF3O2/c3*1-4-24-17-26(47-34-35-46-20-29(49(35)12-11-45-34)28-7-8-31(56-39(42)43)33(41)32(28)40)5-6-27(24)37(53)48-13-14-50(30(21-48)38(54)55-3)36(52)25-9-15-51(2,16-10-25)22-23-18-44-19-23;3*3-2(4,5)1(6)7/h3*5-8,11-12,17,20,23,25,30,39,44H,4,9-10,13-16,18-19,21-22H2,1-3H3;3*(H,6,7)
InChIKeyHDHIKDYTEQOKFD-UHFFFAOYSA-N
XLogP11.35
TPSA511.59 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002684.54
LogP ≤ 511.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)?
The IUPAC name of tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate) (CID 162384407) is tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate).
What is the SMILES notation for tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)?
The canonical SMILES for tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate) is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CNC3)CC2)C(C(=O)OC)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)?
The InChIKey is HDHIKDYTEQOKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C39H44F4N8O5.3C2HF3O2/c3*1-4-24-17-26(47-34-35-46-20-29(49(35)12-11-45-34)28-7-8-31(56-39(42)43)33(41)32(28)40)5-6-27(24)37(53)48-13-14-50(30(21-48)38(54)55-3)36(52)25-9-15-51(2,16-10-25)22-23-18-44-19-23;3*3-2(4,5)1(6)7/h3*5-8,11-12,17,20,23,25,30,39,44H,4,9-10,13-16,18-19,21-22H2,1-3H3;3*(H,6,7).
What are the key properties of tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate)?
tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate) has a molecular weight of 2684.54 g/mol, XLogP of 11.35, 33 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris(methyl 1-[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-carbonyl]-4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazine-2-carboxylate);tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162384407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).