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

C22H22ClF2N7O2 — CID 58869607

IUPAC1-[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
SMILESCc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C22H22ClF2N7O2/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/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyPBPQFIISEZHXHQ-UHFFFAOYSA-N
MW489.91 g/mol
LogP2.71
Rot. Bonds9

About 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

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 (PubChem CID 58869607) has the molecular formula C22H22ClF2N7O2 and a molecular weight of 489.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58869607
Molecular FormulaC22H22ClF2N7O2
Molecular Weight489.91 g/mol
Exact Mass489.15
IUPAC Name1-[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
SMILESCc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C22H22ClF2N7O2/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/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyPBPQFIISEZHXHQ-UHFFFAOYSA-N
XLogP2.71
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one?
The IUPAC name of 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 (CID 58869607) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(NCC(F)(F)c2cccc[n+]2[O-])c(=O)n1CCNCc1[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-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one?
The InChIKey is PBPQFIISEZHXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2/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/h2-6,8,10-11,26H,7,9,12-13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 489.91 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 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-oxidopyridin-1-ium-2-yl)ethyl]amino]-6-methylpyrazin-2-one is sourced from PubChem (CID 58869607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).