1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone

C26H24Cl2FN3O3 — CID 58328370

IUPAC1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone
SMILESCc1nnc(C(=O)Cc2ccc(C(=O)N3CCCC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H24Cl2FN3O3/c1-15-23(35-16(2)24-19(27)9-10-20(29)25(24)28)14-21(31-30-15)22(33)13-17-5-7-18(8-6-17)26(34)32-11-3-4-12-32/h5-10,14,16H,3-4,11-13H2,1-2H3
InChIKeyVGCWQAGTBLTUOI-UHFFFAOYSA-N
MW516.40 g/mol
LogP6.03
Rot. Bonds7

About 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone

1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone (PubChem CID 58328370) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone
PubChem CID58328370
Molecular FormulaC26H24Cl2FN3O3
Molecular Weight516.40 g/mol
Exact Mass515.12
IUPAC Name1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone
SMILESCc1nnc(C(=O)Cc2ccc(C(=O)N3CCCC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H24Cl2FN3O3/c1-15-23(35-16(2)24-19(27)9-10-20(29)25(24)28)14-21(31-30-15)22(33)13-17-5-7-18(8-6-17)26(34)32-11-3-4-12-32/h5-10,14,16H,3-4,11-13H2,1-2H3
InChIKeyVGCWQAGTBLTUOI-UHFFFAOYSA-N
XLogP6.03
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 21110887
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide
CID 58837263
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone
CID 58886212
[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 58885884
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58886040
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 24959660
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
CID 123184420
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 142938101
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 21110910
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487822
5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridin-3-amine
CID 59231694

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The IUPAC name of 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone (CID 58328370) is 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The canonical SMILES for 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone is Cc1nnc(C(=O)Cc2ccc(C(=O)N3CCCC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The InChIKey is VGCWQAGTBLTUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c1-15-23(35-16(2)24-19(27)9-10-20(29)25(24)28)14-21(31-30-15)22(33)13-17-5-7-18(8-6-17)26(34)32-11-3-4-12-32/h5-10,14,16H,3-4,11-13H2,1-2H3.
What are the key properties of 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone?
1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone has a molecular weight of 516.40 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone is sourced from PubChem (CID 58328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).