4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine

C22H23Cl3FN5O3 — CID 168928432

IUPAC4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine
SMILESCNC.Cc1cc(F)c(OCC(Cl)(Cl)Cl)cc1-c1cc(-c2ccnc(C=O)c2)cnn1.NC=O
InChIInChI=1S/C19H13Cl3FN3O2.C2H7N.CH3NO/c1-11-4-16(23)18(28-10-19(20,21)22)7-15(11)17-6-13(8-25-26-17)12-2-3-24-14(5-12)9-27;1-3-2;2-1-3/h2-9H,10H2,1H3;3H,1-2H3;1H,(H2,2,3)
InChIKeyMCLOJKGCIATJBO-UHFFFAOYSA-N
MW530.82 g/mol
LogP4.15
Rot. Bonds5

About 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine

4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine (PubChem CID 168928432) has the molecular formula C22H23Cl3FN5O3 and a molecular weight of 530.82 g/mol. Its IUPAC name is 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine.

Molecular Properties

Compound Name4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine
PubChem CID168928432
Molecular FormulaC22H23Cl3FN5O3
Molecular Weight530.82 g/mol
Exact Mass529.09
IUPAC Name4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine
SMILESCNC.Cc1cc(F)c(OCC(Cl)(Cl)Cl)cc1-c1cc(-c2ccnc(C=O)c2)cnn1.NC=O
InChIInChI=1S/C19H13Cl3FN3O2.C2H7N.CH3NO/c1-11-4-16(23)18(28-10-19(20,21)22)7-15(11)17-6-13(8-25-26-17)12-2-3-24-14(5-12)9-27;1-3-2;2-1-3/h2-9H,10H2,1H3;3H,1-2H3;1H,(H2,2,3)
InChIKeyMCLOJKGCIATJBO-UHFFFAOYSA-N
XLogP4.15
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(5-amino-4-fluoro-2-methylphenyl)pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168928827
ethane;4-(2-fluoro-3-methylphenyl)pyridine-2-carbaldehyde;N-methylmethanamine
CID 178155038
cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
CID 168928946
4-(2-formyl-4-pyridinyl)pyridine-2-carbaldehyde
CID 22625289
3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide
CID 168930384
5-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-3-phenylpyridazine
CID 10383693
5-cyclopropyl-N-[3-[2-(2-formyl-4-pyridinyl)-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]pyridazine-3-carboxamide;N-methylmethanamine
CID 176565500
4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 170100895
4-[6-[5-[3-(1-fluorocyclopropyl)propanoylamino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168930391
methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
CID 168929923
4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid
CID 168928901
4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde
CID 168930521

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine?
The IUPAC name of 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine (CID 168928432) is 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine.
What is the SMILES notation for 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine?
The canonical SMILES for 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine is CNC.Cc1cc(F)c(OCC(Cl)(Cl)Cl)cc1-c1cc(-c2ccnc(C=O)c2)cnn1.NC=O.
What is the InChIKey of 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine?
The InChIKey is MCLOJKGCIATJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3FN3O2.C2H7N.CH3NO/c1-11-4-16(23)18(28-10-19(20,21)22)7-15(11)17-6-13(8-25-26-17)12-2-3-24-14(5-12)9-27;1-3-2;2-1-3/h2-9H,10H2,1H3;3H,1-2H3;1H,(H2,2,3).
What are the key properties of 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine?
4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine has a molecular weight of 530.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine is sourced from PubChem (CID 168928432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).