1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C25H28ClFN4O3 — CID 4886015

IUPAC1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3
InChIInChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34)
InChIKeyHWUKWHLMHXNHCG-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.60
Rot. Bonds4

About 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 4886015) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID4886015
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3
InChIInChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34)
InChIKeyHWUKWHLMHXNHCG-UHFFFAOYSA-N
XLogP3.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

{(5R,7S)-3-[5-Chloro-6-oxo-4-(4-phenyl-piperazin-1-yl)-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 1853398
2-Adamantan-1-yl-4-chloro-5-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2H-pyridazin-3-one
CID 4888078
(5R,7S)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 1961636
(1r,3s,5R,7S)-3-(5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl)adamantane-1-carboxylic acid
CID 4897007
2-(3-{5-Chloro-4-[4-(2,4-dimethylphenyl)piperazin-1-YL]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108670
3-{5-Chloro-4-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 2030719
3-{5-Chloro-4-[(3-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 7416525
2-(3-{5-Chloro-4-[(4-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108606
2-(3-{5-Chloro-4-[(2-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108608
(2S,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 1829067
(2S,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1829068
(1r,3s,5R,7S)-3-(5-chloro-4-((2,4-difluorophenyl)amino)-6-oxopyridazin-1(6H)-yl)adamantane-1-carboxylic acid
CID 4859216

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 4886015) is 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is O=C(O)C1C2CC3CC(C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3.
What is the InChIKey of 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is HWUKWHLMHXNHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34).
What are the key properties of 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 486.98 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 4886015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).