4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H22FN3O4 — CID 119229584

IUPAC4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C19H22FN3O4/c20-14-5-1-12(2-6-14)11-23-17(24)10-9-16(22-23)18(25)21-15-7-3-13(4-8-15)19(26)27/h1-2,5-6,13,15H,3-4,7-11H2,(H,21,25)(H,26,27)
InChIKeyQIDQJRJYFXTVDK-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.06
Rot. Bonds5

About 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229584) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229584
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C19H22FN3O4/c20-14-5-1-12(2-6-14)11-23-17(24)10-9-16(22-23)18(25)21-15-7-3-13(4-8-15)19(26)27/h1-2,5-6,13,15H,3-4,7-11H2,(H,21,25)(H,26,27)
InChIKeyQIDQJRJYFXTVDK-UHFFFAOYSA-N
XLogP2.06
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]acetic acid
CID 119136384
N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237029
1-[(4-fluorophenyl)methyl]-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 87025957
N-[4-(difluoromethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55765041
1-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55772635
1-[(4-fluorophenyl)methyl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60611449
1-[(4-fluorophenyl)methyl]-6-oxo-N-(2-propan-2-yloxyphenyl)-4,5-dihydropyridazine-3-carboxamide
CID 55777519
N-(2-anilino-2-oxo-1-phenylethyl)-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55779299
1-[(4-fluorophenyl)methyl]-N-[4-(1H-imidazol-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60613178
1-[(4-fluorophenyl)methyl]-6-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 55773974
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119229584) is 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QIDQJRJYFXTVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c20-14-5-1-12(2-6-14)11-23-17(24)10-9-16(22-23)18(25)21-15-7-3-13(4-8-15)19(26)27/h1-2,5-6,13,15H,3-4,7-11H2,(H,21,25)(H,26,27).
What are the key properties of 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).