[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone

C23H22Cl2FN5O2 — CID 24959294

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN5O2/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(29-30-22(19)27)14-2-4-15(5-3-14)23(32)31-10-8-28-9-11-31/h2-7,12-13,28H,8-11H2,1H3,(H2,27,30)
InChIKeyPPPNAOXZOLMDMP-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.36
Rot. Bonds5

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 24959294) has the molecular formula C23H22Cl2FN5O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID24959294
Molecular FormulaC23H22Cl2FN5O2
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN5O2/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(29-30-22(19)27)14-2-4-15(5-3-14)23(32)31-10-8-28-9-11-31/h2-7,12-13,28H,8-11H2,1H3,(H2,27,30)
InChIKeyPPPNAOXZOLMDMP-UHFFFAOYSA-N
XLogP4.36
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ensartinib
CID 56960363
X-396
CID 56960447
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
CID 56960225
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide
CID 56960227
6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
CID 56960228
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
CID 56960229
Ensartinib Hydrochloride
CID 138320013
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-(1-methyl-6-oxo-3-pyridinyl)pyridazine-3-carboxamide
CID 56951325
6-Amino-5-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-((3S,5R)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide hydrochloride
CID 132190581
[4-[6-Amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 24959292
[4-[6-Amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 24959293
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 24959658

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone (CID 24959294) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone is CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is PPPNAOXZOLMDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O2/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(29-30-22(19)27)14-2-4-15(5-3-14)23(32)31-10-8-28-9-11-31/h2-7,12-13,28H,8-11H2,1H3,(H2,27,30).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 490.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 24959294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).