N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide

C22H24ClFN4O2 — CID 46248915

IUPACN-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClFN4O2/c1-13(29)27-21-7-14-6-15(8-21)10-22(9-14,12-21)28-20(30)19(23)18(11-25-28)26-17-4-2-16(24)3-5-17/h2-5,11,14-15,26H,6-10,12H2,1H3,(H,27,29)
InChIKeyQQUIRSZXSGHRQB-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.96
Rot. Bonds4

About N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide

N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (PubChem CID 46248915) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
PubChem CID46248915
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClFN4O2/c1-13(29)27-21-7-14-6-15(8-21)10-22(9-14,12-21)28-20(30)19(23)18(11-25-28)26-17-4-2-16(24)3-5-17/h2-5,11,14-15,26H,6-10,12H2,1H3,(H,27,29)
InChIKeyQQUIRSZXSGHRQB-UHFFFAOYSA-N
XLogP3.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The IUPAC name of N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (CID 46248915) is N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is CC(=O)NC12CC3CC(C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The InChIKey is QQUIRSZXSGHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-13(29)27-21-7-14-6-15(8-21)10-22(9-14,12-21)28-20(30)19(23)18(11-25-28)26-17-4-2-16(24)3-5-17/h2-5,11,14-15,26H,6-10,12H2,1H3,(H,27,29).
What are the key properties of N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide has a molecular weight of 430.91 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is sourced from PubChem (CID 46248915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).