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

C22H23ClFN3O3 — CID 27108748

IUPAC2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-2-15(24)5-16)11-25-27(20(19)30)22-8-13-4-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-3,5,11,13-14,26H,4,6-10,12H2,(H,28,29)/t13-,14+,21?,22?
InChIKeyJQYFDEZMHUXAIX-NAZSJPOASA-N
MW431.90 g/mol
LogP4.55
Rot. Bonds5

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

2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 27108748) 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-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID27108748
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-2-15(24)5-16)11-25-27(20(19)30)22-8-13-4-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-3,5,11,13-14,26H,4,6-10,12H2,(H,28,29)/t13-,14+,21?,22?
InChIKeyJQYFDEZMHUXAIX-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 27108748) is 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(F)c4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is JQYFDEZMHUXAIX-NAZSJPOASA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c23-19-17(26-16-3-1-2-15(24)5-16)11-25-27(20(19)30)22-8-13-4-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-3,5,11,13-14,26H,4,6-10,12H2,(H,28,29)/t13-,14+,21?,22?.
What are the key properties of 2-[(5S,7R)-3-[5-chloro-4-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7R)-3-[5-chloro-4-(3-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-(3-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 27108748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).