1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

C20H21FN4O — CID 121432427

IUPAC1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(N)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C20H21FN4O/c1-13(26)25-9-8-19(22)18(12-25)20(23)24-17-7-3-5-15(11-17)14-4-2-6-16(21)10-14/h2-7,10-11H,8-9,12,22H2,1H3,(H2,23,24)
InChIKeyUGAKZTUUADZTPG-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.95
Rot. Bonds3

About 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 121432427) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID121432427
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(N)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C20H21FN4O/c1-13(26)25-9-8-19(22)18(12-25)20(23)24-17-7-3-5-15(11-17)14-4-2-6-16(21)10-14/h2-7,10-11H,8-9,12,22H2,1H3,(H2,23,24)
InChIKeyUGAKZTUUADZTPG-UHFFFAOYSA-N
XLogP2.95
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(4-fluorophenyl)phenyl]butanamide
CID 46980704
2-(2-Aminophenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)pyrimidin-4-one
CID 11625089
rac-3-amino-5-(5-amino-2-fluoro-phenyl)-1,5-dimethyl-5,6-dihydro-1H-pyrazin-2-one
CID 57514220
4-acetamido-5-fluoro-2-oxo-1-[4-(3-phenyl-N-sulfinatoanilino)cyclopent-2-en-1-yl]pyrimidine
CID 66649338
5-amino-3-(5-amino-2-fluorophenyl)-3-methyl-1-propan-2-yl-2H-pyrazin-6-one
CID 68110075
1-[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]ethanone
CID 68110161
5-amino-3-(5-amino-2-fluorophenyl)-1-(2-methoxyethyl)-3-methyl-2H-pyrazin-6-one
CID 68110163
5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-1,2-dihydropyrazin-6-one
CID 68110209
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418
[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]-cyclopropylmethanone
CID 68110451
2-(2-Aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
CID 90772333
(6R)-8-amino-6-(5-amino-2-fluorophenyl)-2,6-dimethyl-5H-imidazo[1,5-a]pyrazin-3-one
CID 117749328

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 121432427) is 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(N)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is UGAKZTUUADZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-13(26)25-9-8-19(22)18(12-25)20(23)24-17-7-3-5-15(11-17)14-4-2-6-16(21)10-14/h2-7,10-11H,8-9,12,22H2,1H3,(H2,23,24).
What are the key properties of 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 352.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 121432427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).