2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C22H23ClFN3O3 — CID 27126134

IUPAC2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-15(24)2-4-16)11-25-27(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,26H,5-10,12H2,(H,28,29)/t13-,14+,21?,22?
InChIKeySTGRQWMQMIYBFP-NAZSJPOASA-N
MW431.90 g/mol
LogP4.55
Rot. Bonds5

About 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 27126134) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID27126134
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-15(24)2-4-16)11-25-27(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,26H,5-10,12H2,(H,28,29)/t13-,14+,21?,22?
InChIKeySTGRQWMQMIYBFP-NAZSJPOASA-N
XLogP4.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid with MolForge

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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
{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-[5-chloro-4-[(2-chloro-4-fluorobenzyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16189389
{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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 27126134) is 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is STGRQWMQMIYBFP-NAZSJPOASA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-15(24)2-4-16)11-25-27(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,26H,5-10,12H2,(H,28,29)/t13-,14+,21?,22?.
What are the key properties of 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 431.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 27126134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).