3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid

C22H21ClF3N3O3 — CID 4887536

IUPAC3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32)
InChIKeyKTOSLFZUUZNLMP-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.04
Rot. Bonds4

About 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4887536) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4887536
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32)
InChIKeyKTOSLFZUUZNLMP-UHFFFAOYSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4891618
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-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 16194157
{3-[4-[(4-acetylphenyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194159
{(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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid (CID 4887536) is 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is KTOSLFZUUZNLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32).
What are the key properties of 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 467.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).