3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C22H23ClFN3O3 — CID 4972320

IUPAC3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-18-17(25-10-13-1-3-16(24)4-2-13)11-26-27(19(18)28)22-8-14-5-15(9-22)7-21(6-14,12-22)20(29)30/h1-4,11,14-15,25H,5-10,12H2,(H,29,30)
InChIKeyDVLBBESTJWLSRY-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.03
Rot. Bonds5

About 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4972320) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4972320
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-18-17(25-10-13-1-3-16(24)4-2-13)11-26-27(19(18)28)22-8-14-5-15(9-22)7-21(6-14,12-22)20(29)30/h1-4,11,14-15,25H,5-10,12H2,(H,29,30)
InChIKeyDVLBBESTJWLSRY-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-Chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4891618
2-(1-Adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]-3-pyridazinone
CID 7416707
{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
2-[3-(5-Chloro-4-{[(2-chlorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 4970052
{3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]tricyclo[3.3.1.1~3,7~]dec-1-yl}acetic acid
CID 4860135
3-{5-Chloro-6-oxo-4-[(2-phenylethyl)amino]-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4899397
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
3-{5-Chloro-4-[(3-fluoro-4-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108549
2-(3-{5-Chloro-4-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108595
2-(3-{5-Chloro-4-[(3-fluoro-4-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108605

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 4972320) is 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is DVLBBESTJWLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c23-18-17(25-10-13-1-3-16(24)4-2-13)11-26-27(19(18)28)22-8-14-5-15(9-22)7-21(6-14,12-22)20(29)30/h1-4,11,14-15,25H,5-10,12H2,(H,29,30).
What are the key properties of 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 431.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4972320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).