N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N5O3 — CID 166364471

IUPACN-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)c1ccc(NCC2Cc3ccccc3CN2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.C2HF3O2/c27-21(24-17-8-2-1-3-9-17)19-10-11-20(26-25-19)23-14-18-12-15-6-4-5-7-16(15)13-22-18;3-2(4,5)1(6)7/h1-11,18,22H,12-14H2,(H,23,26)(H,24,27);(H,6,7)
InChIKeyYHJJQXALFOJUJY-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.49
Rot. Bonds5

About N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166364471) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166364471
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC NameN-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)c1ccc(NCC2Cc3ccccc3CN2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.C2HF3O2/c27-21(24-17-8-2-1-3-9-17)19-10-11-20(26-25-19)23-14-18-12-15-6-4-5-7-16(15)13-22-18;3-2(4,5)1(6)7/h1-11,18,22H,12-14H2,(H,23,26)(H,24,27);(H,6,7)
InChIKeyYHJJQXALFOJUJY-UHFFFAOYSA-N
XLogP3.49
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166364471) is N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccccc1)c1ccc(NCC2Cc3ccccc3CN2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHJJQXALFOJUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C2HF3O2/c27-21(24-17-8-2-1-3-9-17)19-10-11-20(26-25-19)23-14-18-12-15-6-4-5-7-16(15)13-22-18;3-2(4,5)1(6)7/h1-11,18,22H,12-14H2,(H,23,26)(H,24,27);(H,6,7).
What are the key properties of N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166364471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).