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

C21H19Cl2F2N7O — CID 58869569

IUPAC6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
SMILESO=c1c(NCC(F)(F)c2ccccn2)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H19Cl2F2N7O/c22-13-4-5-15-14(9-13)16(31-30-15)10-26-7-8-32-18(23)11-28-19(20(32)33)29-12-21(24,25)17-3-1-2-6-27-17/h1-6,9,11,26H,7-8,10,12H2,(H,28,29)(H,30,31)
InChIKeyGYDKMSMAMKDFRU-UHFFFAOYSA-N
MW494.33 g/mol
LogP3.82
Rot. Bonds9

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

6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one (PubChem CID 58869569) has the molecular formula C21H19Cl2F2N7O and a molecular weight of 494.33 g/mol. Its IUPAC name is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
PubChem CID58869569
Molecular FormulaC21H19Cl2F2N7O
Molecular Weight494.33 g/mol
Exact Mass493.10
IUPAC Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
SMILESO=c1c(NCC(F)(F)c2ccccn2)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H19Cl2F2N7O/c22-13-4-5-15-14(9-13)16(31-30-15)10-26-7-8-32-18(23)11-28-19(20(32)33)29-12-21(24,25)17-3-1-2-6-27-17/h1-6,9,11,26H,7-8,10,12H2,(H,28,29)(H,30,31)
InChIKeyGYDKMSMAMKDFRU-UHFFFAOYSA-N
XLogP3.82
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]pyrazin-2-one (CID 58869569) is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]pyrazin-2-one is O=c1c(NCC(F)(F)c2ccccn2)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-pyridin-2-ylethyl)amino]pyrazin-2-one?
The InChIKey is GYDKMSMAMKDFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N7O/c22-13-4-5-15-14(9-13)16(31-30-15)10-26-7-8-32-18(23)11-28-19(20(32)33)29-12-21(24,25)17-3-1-2-6-27-17/h1-6,9,11,26H,7-8,10,12H2,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one?
6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one has a molecular weight of 494.33 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 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-pyridin-2-ylethyl)amino]pyrazin-2-one is sourced from PubChem (CID 58869569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).