3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine

C44H45BrCl2F4N14O4 — CID 158764624

IUPAC3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
SMILESCc1cnc(Br)c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.NCC(F)(F)c1cccc[n+]1[O-]
InChIInChI=1S/C22H22ClF2N7O2.C15H15BrClN5O.C7H8F2N2O/c1-14-11-27-20(28-13-22(24,25)19-4-2-3-8-32(19)34)21(33)31(14)9-7-26-12-18-16-10-15(23)5-6-17(16)29-30-18;1-9-7-19-14(16)15(23)22(9)5-4-18-8-13-11-6-10(17)2-3-12(11)20-21-13;8-7(9,5-10)6-3-1-2-4-11(6)12/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30);2-3,6-7,18H,4-5,8H2,1H3,(H,20,21);1-4H,5,10H2
InChIKeyIPCHKKXWVAYXGA-UHFFFAOYSA-N
MW1060.74 g/mol
LogP5.71
Rot. Bonds16

About 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine

3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine (PubChem CID 158764624) has the molecular formula C44H45BrCl2F4N14O4 and a molecular weight of 1060.74 g/mol. Its IUPAC name is 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine.

Molecular Properties

Compound Name3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
PubChem CID158764624
Molecular FormulaC44H45BrCl2F4N14O4
Molecular Weight1060.74 g/mol
Exact Mass1058.22
IUPAC Name3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
SMILESCc1cnc(Br)c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.NCC(F)(F)c1cccc[n+]1[O-]
InChIInChI=1S/C22H22ClF2N7O2.C15H15BrClN5O.C7H8F2N2O/c1-14-11-27-20(28-13-22(24,25)19-4-2-3-8-32(19)34)21(33)31(14)9-7-26-12-18-16-10-15(23)5-6-17(16)29-30-18;1-9-7-19-14(16)15(23)22(9)5-4-18-8-13-11-6-10(17)2-3-12(11)20-21-13;8-7(9,5-10)6-3-1-2-4-11(6)12/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30);2-3,6-7,18H,4-5,8H2,1H3,(H,20,21);1-4H,5,10H2
InChIKeyIPCHKKXWVAYXGA-UHFFFAOYSA-N
XLogP5.71
TPSA243.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.74
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The IUPAC name of 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine (CID 158764624) is 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine.
What is the SMILES notation for 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The canonical SMILES for 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine is Cc1cnc(Br)c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12.NCC(F)(F)c1cccc[n+]1[O-].
What is the InChIKey of 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The InChIKey is IPCHKKXWVAYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2.C15H15BrClN5O.C7H8F2N2O/c1-14-11-27-20(28-13-22(24,25)19-4-2-3-8-32(19)34)21(33)31(14)9-7-26-12-18-16-10-15(23)5-6-17(16)29-30-18;1-9-7-19-14(16)15(23)22(9)5-4-18-8-13-11-6-10(17)2-3-12(11)20-21-13;8-7(9,5-10)6-3-1-2-4-11(6)12/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30);2-3,6-7,18H,4-5,8H2,1H3,(H,20,21);1-4H,5,10H2.
What are the key properties of 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine has a molecular weight of 1060.74 g/mol, XLogP of 5.71, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-6-methylpyrazin-2-one;1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one;2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine is sourced from PubChem (CID 158764624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).