bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)

C80H90F14N16O10 — CID 162384494

IUPACbis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C38H44F4N8O3.2C2HF3O2/c2*1-3-25-20-27(46-34-35-45-22-30(49(35)13-12-44-34)29-6-7-31(53-38(41)42)33(40)32(29)39)4-5-28(25)37(52)48-16-14-47(15-17-48)36(51)26-9-18-50(2,19-10-26)23-24-8-11-43-21-24;2*3-2(4,5)1(6)7/h2*4-7,12-13,20,22,24,26,38,43H,3,8-11,14-19,21,23H2,1-2H3;2*(H,6,7)
InChIKeyBZOPXSRUPBXQTH-UHFFFAOYSA-N
MW1701.67 g/mol
LogP9.26
Rot. Bonds20

About bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)

bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) (PubChem CID 162384494) has the molecular formula C80H90F14N16O10 and a molecular weight of 1701.67 g/mol. Its IUPAC name is bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)
PubChem CID162384494
Molecular FormulaC80H90F14N16O10
Molecular Weight1701.67 g/mol
Exact Mass1700.68
IUPAC Namebis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C38H44F4N8O3.2C2HF3O2/c2*1-3-25-20-27(46-34-35-45-22-30(49(35)13-12-44-34)29-6-7-31(53-38(41)42)33(40)32(29)39)4-5-28(25)37(52)48-16-14-47(15-17-48)36(51)26-9-18-50(2,19-10-26)23-24-8-11-43-21-24;2*3-2(4,5)1(6)7/h2*4-7,12-13,20,22,24,26,38,43H,3,8-11,14-19,21,23H2,1-2H3;2*(H,6,7)
InChIKeyBZOPXSRUPBXQTH-UHFFFAOYSA-N
XLogP9.26
TPSA288.46 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.67
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) (CID 162384494) is bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC[N+](C)(CC3CCNC3)CC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)?
The InChIKey is BZOPXSRUPBXQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H44F4N8O3.2C2HF3O2/c2*1-3-25-20-27(46-34-35-45-22-30(49(35)13-12-44-34)29-6-7-31(53-38(41)42)33(40)32(29)39)4-5-28(25)37(52)48-16-14-47(15-17-48)36(51)26-9-18-50(2,19-10-26)23-24-8-11-43-21-24;2*3-2(4,5)1(6)7/h2*4-7,12-13,20,22,24,26,38,43H,3,8-11,14-19,21,23H2,1-2H3;2*(H,6,7).
What are the key properties of bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)?
bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) has a molecular weight of 1701.67 g/mol, XLogP of 9.26, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162384494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).