3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C22H23ClFN3O3 — CID 46248836

IUPAC3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1cnn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H23ClFN3O3/c1-12-2-3-15(24)5-16(12)26-17-10-25-27(19(28)18(17)23)22-8-13-4-14(9-22)7-21(6-13,11-22)20(29)30/h2-3,5,10,13-14,26H,4,6-9,11H2,1H3,(H,29,30)
InChIKeyHQFBIXIWVZJBFW-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.47
Rot. Bonds4

About 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 46248836) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID46248836
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCc1ccc(F)cc1Nc1cnn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H23ClFN3O3/c1-12-2-3-15(24)5-16(12)26-17-10-25-27(19(28)18(17)23)22-8-13-4-14(9-22)7-21(6-13,11-22)20(29)30/h2-3,5,10,13-14,26H,4,6-9,11H2,1H3,(H,29,30)
InChIKeyHQFBIXIWVZJBFW-UHFFFAOYSA-N
XLogP4.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.47
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-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 46248836) is 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is Cc1ccc(F)cc1Nc1cnn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is HQFBIXIWVZJBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-12-2-3-15(24)5-16(12)26-17-10-25-27(19(28)18(17)23)22-8-13-4-14(9-22)7-21(6-13,11-22)20(29)30/h2-3,5,10,13-14,26H,4,6-9,11H2,1H3,(H,29,30).
What are the key properties of 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 431.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 46248836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).