6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid

C23H22Cl2F3N7O3 — CID 143038668

IUPAC6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(NCCc2ccccn2)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H21Cl2N7O.C2HF3O2/c22-14-4-5-17-16(11-14)18(29-28-17)12-24-9-10-30-19(23)13-27-20(21(30)31)26-8-6-15-3-1-2-7-25-15;3-2(4,5)1(6)7/h1-5,7,11,13,24H,6,8-10,12H2,(H,26,27)(H,28,29);(H,6,7)
InChIKeyAVWRQJXWMJPLCI-UHFFFAOYSA-N
MW572.38 g/mol
LogP3.90
Rot. Bonds9

About 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid

6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 143038668) has the molecular formula C23H22Cl2F3N7O3 and a molecular weight of 572.38 g/mol. Its IUPAC name is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID143038668
Molecular FormulaC23H22Cl2F3N7O3
Molecular Weight572.38 g/mol
Exact Mass571.11
IUPAC Name6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(NCCc2ccccn2)ncc(Cl)n1CCNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C21H21Cl2N7O.C2HF3O2/c22-14-4-5-17-16(11-14)18(29-28-17)12-24-9-10-30-19(23)13-27-20(21(30)31)26-8-6-15-3-1-2-7-25-15;3-2(4,5)1(6)7/h1-5,7,11,13,24H,6,8-10,12H2,(H,26,27)(H,28,29);(H,6,7)
InChIKeyAVWRQJXWMJPLCI-UHFFFAOYSA-N
XLogP3.90
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.38
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid with MolForge

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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-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 143038668) is 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(NCCc2ccccn2)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-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is AVWRQJXWMJPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O.C2HF3O2/c22-14-4-5-17-16(11-14)18(29-28-17)12-24-9-10-30-19(23)13-27-20(21(30)31)26-8-6-15-3-1-2-7-25-15;3-2(4,5)1(6)7/h1-5,7,11,13,24H,6,8-10,12H2,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid?
6-chloro-1-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 572.38 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-pyridin-2-ylethylamino)pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143038668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).