N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide

C22H24ClFN4O2 — CID 92656778

IUPACN-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](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)/t14-,15+,21?,22?
InChIKeyQQUIRSZXSGHRQB-BXBLUCELSA-N
MW430.91 g/mol
LogP3.96
Rot. Bonds4

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

N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (PubChem CID 92656778) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
PubChem CID92656778
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](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)/t14-,15+,21?,22?
InChIKeyQQUIRSZXSGHRQB-BXBLUCELSA-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

Analyze N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The IUPAC name of N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide (CID 92656778) is N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The canonical SMILES for N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(F)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
The InChIKey is QQUIRSZXSGHRQB-BXBLUCELSA-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)/t14-,15+,21?,22?.
What are the key properties of N-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide?
N-[(5R,7S)-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-[(5R,7S)-3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide is sourced from PubChem (CID 92656778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).