2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide

C22H22FN5O — CID 113049731

IUPAC2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide
SMILESO=C(Cc1cccc(F)c1)Nc1ccc(Nc2ccc(N3CCCC3)cc2)nn1
InChIInChI=1S/C22H22FN5O/c23-17-5-3-4-16(14-17)15-22(29)25-21-11-10-20(26-27-21)24-18-6-8-19(9-7-18)28-12-1-2-13-28/h3-11,14H,1-2,12-13,15H2,(H,24,26)(H,25,27,29)
InChIKeyOFDRZTDYDVAIKQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.14
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide

2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide (PubChem CID 113049731) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide
PubChem CID113049731
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide
SMILESO=C(Cc1cccc(F)c1)Nc1ccc(Nc2ccc(N3CCCC3)cc2)nn1
InChIInChI=1S/C22H22FN5O/c23-17-5-3-4-16(14-17)15-22(29)25-21-11-10-20(26-27-21)24-18-6-8-19(9-7-18)28-12-1-2-13-28/h3-11,14H,1-2,12-13,15H2,(H,24,26)(H,25,27,29)
InChIKeyOFDRZTDYDVAIKQ-UHFFFAOYSA-N
XLogP4.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 16552460
2-(3-fluorophenyl)-N-(6-piperidin-1-ylpyridazin-3-yl)acetamide
CID 113038996
2-(3-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 42155264
N-[6-(3-fluoroanilino)pyridazin-3-yl]-2-(3-methylphenyl)acetamide
CID 113049983
3-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021056
N-[6-(cyclopentylamino)pyridazin-3-yl]-2-(3-fluorophenyl)acetamide
CID 113038874
N-(6-anilino-3-pyridinyl)-2-(3-fluorophenyl)acetamide
CID 113016055
2-(3-aminophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 28712283
2-(3-fluorophenyl)-N-[6-[(4-fluorophenyl)methylamino]pyridazin-3-yl]acetamide
CID 113041483
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
N-[6-(4-piperidin-1-ylanilino)pyridazin-3-yl]oxane-4-carboxamide
CID 113049774
4-methyl-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]benzamide
CID 113049713

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide (CID 113049731) is 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide is O=C(Cc1cccc(F)c1)Nc1ccc(Nc2ccc(N3CCCC3)cc2)nn1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide?
The InChIKey is OFDRZTDYDVAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-17-5-3-4-16(14-17)15-22(29)25-21-11-10-20(26-27-21)24-18-6-8-19(9-7-18)28-12-1-2-13-28/h3-11,14H,1-2,12-13,15H2,(H,24,26)(H,25,27,29).
What are the key properties of 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide?
2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]acetamide is sourced from PubChem (CID 113049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).