(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C21H20ClF2N3O3 — CID 2030719

IUPAC(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4F)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C21H20ClF2N3O3/c22-17-16(26-15-2-1-13(23)4-14(15)24)9-25-27(18(17)28)21-7-11-3-12(8-21)6-20(5-11,10-21)19(29)30/h1-2,4,9,11-12,26H,3,5-8,10H2,(H,29,30)/t11-,12+,20?,21?
InChIKeyCIQOOSHGNFSUEA-RXLCVDQRSA-N
MW435.86 g/mol
LogP4.30
Rot. Bonds4

About (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 2030719) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID2030719
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4F)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C21H20ClF2N3O3/c22-17-16(26-15-2-1-13(23)4-14(15)24)9-25-27(18(17)28)21-7-11-3-12(8-21)6-20(5-11,10-21)19(29)30/h1-2,4,9,11-12,26H,3,5-8,10H2,(H,29,30)/t11-,12+,20?,21?
InChIKeyCIQOOSHGNFSUEA-RXLCVDQRSA-N
XLogP4.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 2030719) is (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4F)c(Cl)c1=O)(C3)C2.
What is the InChIKey of (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is CIQOOSHGNFSUEA-RXLCVDQRSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c22-17-16(26-15-2-1-13(23)4-14(15)24)9-25-27(18(17)28)21-7-11-3-12(8-21)6-20(5-11,10-21)19(29)30/h1-2,4,9,11-12,26H,3,5-8,10H2,(H,29,30)/t11-,12+,20?,21?.
What are the key properties of (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 435.86 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 2030719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).