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

C25H28ClFN4O3 — CID 7005344

IUPAC(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3
InChIInChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34)/t15-,16+,17?,21-,25?/m0/s1
InChIKeyHWUKWHLMHXNHCG-LGHASZRESA-N
MW486.98 g/mol
LogP3.60
Rot. Bonds4

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

(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 7005344) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID7005344
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3
InChIInChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34)/t15-,16+,17?,21-,25?/m0/s1
InChIKeyHWUKWHLMHXNHCG-LGHASZRESA-N
XLogP3.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 7005344) is (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is O=C(O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(N2CCN(c4ccc(F)cc4)CC2)c(Cl)c1=O)C3.
What is the InChIKey of (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is HWUKWHLMHXNHCG-LGHASZRESA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c26-22-20(30-7-5-29(6-8-30)19-3-1-18(27)2-4-19)14-28-31(23(22)32)25-12-15-9-16(13-25)11-17(10-15)21(25)24(33)34/h1-4,14-17,21H,5-13H2,(H,33,34)/t15-,16+,17?,21-,25?/m0/s1.
What are the key properties of (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 486.98 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 7005344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).