2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C23H25ClFN3O3 — CID 4891618

IUPAC2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H25ClFN3O3/c24-20-18(26-11-14-1-3-17(25)4-2-14)12-27-28(21(20)31)23-8-15-5-16(9-23)7-22(6-15,13-23)10-19(29)30/h1-4,12,15-16,26H,5-11,13H2,(H,29,30)
InChIKeyNLBLMDUCWJJROZ-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.42
Rot. Bonds6

About 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4891618) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4891618
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H25ClFN3O3/c24-20-18(26-11-14-1-3-17(25)4-2-14)12-27-28(21(20)31)23-8-15-5-16(9-23)7-22(6-15,13-23)10-19(29)30/h1-4,12,15-16,26H,5-11,13H2,(H,29,30)
InChIKeyNLBLMDUCWJJROZ-UHFFFAOYSA-N
XLogP4.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{3-[4-(4-Carboxymethyl-phenylamino)-5-chloro-6-oxo-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 4890633
2-(3-{5-Chloro-4-[(3,5-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550128
2-(3-{5-Chloro-4-[(3-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9551092
{3-[5-chloro-4-[(2-chloro-4-fluorobenzyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16189389
3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 16194157
{(5R,7S)-3-[5-chloro-4-[(3-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194160
2-[3-(5-Chloro-6-oxo-4-{[4-(propan-2-YL)phenyl]amino}-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 9550292
2-[3-(5-Chloro-4-{[(2-chlorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 4970052
2-(3-{5-Chloro-4-[(3,4-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550272
2-[3-[5-Chloro-6-keto-4-(p-toluidino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 9551063
{3-[5-chloro-4-[(4-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194099
{3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]tricyclo[3.3.1.1~3,7~]dec-1-yl}acetic acid
CID 4860135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4891618) is 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is NLBLMDUCWJJROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c24-20-18(26-11-14-1-3-17(25)4-2-14)12-27-28(21(20)31)23-8-15-5-16(9-23)7-22(6-15,13-23)10-19(29)30/h1-4,12,15-16,26H,5-11,13H2,(H,29,30).
What are the key properties of 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 445.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4891618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).