N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H20ClF3N4O4 — CID 175096788

IUPACN-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C2=NN(C)C(=O)CC2)ncc1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN4O2.C2HF3O2/c1-12-8-17(22-19(26)16-6-7-18(25)24(2)23-16)21-11-14(12)9-13-4-3-5-15(20)10-13;3-2(4,5)1(6)7/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,21,22,26);(H,6,7)
InChIKeyFGORVSXHQRKKOC-UHFFFAOYSA-N
MW484.86 g/mol
LogP3.81
Rot. Bonds4

About N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175096788) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175096788
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C2=NN(C)C(=O)CC2)ncc1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN4O2.C2HF3O2/c1-12-8-17(22-19(26)16-6-7-18(25)24(2)23-16)21-11-14(12)9-13-4-3-5-15(20)10-13;3-2(4,5)1(6)7/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,21,22,26);(H,6,7)
InChIKeyFGORVSXHQRKKOC-UHFFFAOYSA-N
XLogP3.81
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175096788) is N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)C2=NN(C)C(=O)CC2)ncc1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FGORVSXHQRKKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2.C2HF3O2/c1-12-8-17(22-19(26)16-6-7-18(25)24(2)23-16)21-11-14(12)9-13-4-3-5-15(20)10-13;3-2(4,5)1(6)7/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,21,22,26);(H,6,7).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-4-methyl-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175096788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).