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

C21H21ClF2N7O2+ — CID 70336186

IUPAC1-[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)nccn1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClF2N7O2/c22-14-4-5-16-15(11-14)17(29-28-16)12-25-6-9-30-10-7-26-19(20(30)32)27-13-21(23,24)18-3-1-2-8-31(18)33/h1-5,7-8,10-11,25,33H,6,9,12-13H2,(H,26,27)(H,28,29)/q+1
InChIKeyQUQAUTMWADURAR-UHFFFAOYSA-N
MW476.90 g/mol
LogP2.29
Rot. Bonds9

About 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

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 70336186) has the molecular formula C21H21ClF2N7O2+ and a molecular weight of 476.90 g/mol. Its IUPAC name is 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 Name1-[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 CID70336186
Molecular FormulaC21H21ClF2N7O2+
Molecular Weight476.90 g/mol
Exact Mass476.14
IUPAC Name1-[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)nccn1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClF2N7O2/c22-14-4-5-16-15(11-14)17(29-28-16)12-25-6-9-30-10-7-26-19(20(30)32)27-13-21(23,24)18-3-1-2-8-31(18)33/h1-5,7-8,10-11,25,33H,6,9,12-13H2,(H,26,27)(H,28,29)/q+1
InChIKeyQUQAUTMWADURAR-UHFFFAOYSA-N
XLogP2.29
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 52.29
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 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 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 70336186) is 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 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 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)nccn1CCNCc1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of 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 QUQAUTMWADURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N7O2/c22-14-4-5-16-15(11-14)17(29-28-16)12-25-6-9-30-10-7-26-19(20(30)32)27-13-21(23,24)18-3-1-2-8-31(18)33/h1-5,7-8,10-11,25,33H,6,9,12-13H2,(H,26,27)(H,28,29)/q+1.
What are the key properties of 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?
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 476.90 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 70336186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).