3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide

C17H21ClFN5O — CID 122320904

IUPAC3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide
SMILESCN(C)c1cnnc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H21ClFN5O/c1-24(2)13-10-16(23-22-11-13)20-7-8-21-17(25)6-4-12-3-5-15(19)14(18)9-12/h3,5,9-11H,4,6-8H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyOGEQQZBJTNVHNV-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.50
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide

3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide (PubChem CID 122320904) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide
PubChem CID122320904
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide
SMILESCN(C)c1cnnc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H21ClFN5O/c1-24(2)13-10-16(23-22-11-13)20-7-8-21-17(25)6-4-12-3-5-15(19)14(18)9-12/h3,5,9-11H,4,6-8H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyOGEQQZBJTNVHNV-UHFFFAOYSA-N
XLogP2.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
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CID 122320842
3-(3-chloro-4-fluorophenyl)-N-[2-(triazol-2-yl)ethyl]propanamide
CID 121177198
3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
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3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122294239
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
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N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-(2-methylphenoxy)acetamide
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3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
CID 122322348
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]oxane-4-carboxamide
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3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787
3-(3-chloro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide (CID 122320904) is 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide is CN(C)c1cnnc(NCCNC(=O)CCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide?
The InChIKey is OGEQQZBJTNVHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-24(2)13-10-16(23-22-11-13)20-7-8-21-17(25)6-4-12-3-5-15(19)14(18)9-12/h3,5,9-11H,4,6-8H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide?
3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide has a molecular weight of 365.84 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122320904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).