6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one

C21H20Cl2F2N7O2+ — CID 70336190

IUPAC6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one
SMILESO=c1c(NCC(F)(F)c2cccc[n+]2O)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H20Cl2F2N7O2/c22-13-4-5-15-14(9-13)16(30-29-15)10-26-6-8-31-18(23)11-27-19(20(31)33)28-12-21(24,25)17-3-1-2-7-32(17)34/h1-5,7,9,11,26,34H,6,8,10,12H2,(H,27,28)(H,29,30)/q+1
InChIKeyLFOBQYPVUQMPCM-UHFFFAOYSA-N
MW511.34 g/mol
LogP2.94
Rot. Bonds9

About 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one

6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one (PubChem CID 70336190) has the molecular formula C21H20Cl2F2N7O2+ and a molecular weight of 511.34 g/mol. Its IUPAC name is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one
PubChem CID70336190
Molecular FormulaC21H20Cl2F2N7O2+
Molecular Weight511.34 g/mol
Exact Mass510.10
IUPAC Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one
SMILESO=c1c(NCC(F)(F)c2cccc[n+]2O)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H20Cl2F2N7O2/c22-13-4-5-15-14(9-13)16(30-29-15)10-26-6-8-31-18(23)11-27-19(20(31)33)28-12-21(24,25)17-3-1-2-7-32(17)34/h1-5,7,9,11,26,34H,6,8,10,12H2,(H,27,28)(H,29,30)/q+1
InChIKeyLFOBQYPVUQMPCM-UHFFFAOYSA-N
XLogP2.94
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one?
The IUPAC name of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one (CID 70336190) is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one.
What is the SMILES notation for 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one?
The canonical SMILES for 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one is O=c1c(NCC(F)(F)c2cccc[n+]2O)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one?
The InChIKey is LFOBQYPVUQMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N7O2/c22-13-4-5-15-14(9-13)16(30-29-15)10-26-6-8-31-18(23)11-27-19(20(31)33)28-12-21(24,25)17-3-1-2-7-32(17)34/h1-5,7,9,11,26,34H,6,8,10,12H2,(H,27,28)(H,29,30)/q+1.
What are the key properties of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one?
6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one has a molecular weight of 511.34 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]pyrazin-2-one is sourced from PubChem (CID 70336190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).