4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide

C22H30F4N4O2 — CID 171493066

About 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide

4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 171493066) has the molecular formula C22H30F4N4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide
• PubChem CID: 171493066
• Molecular Formula: C22H30F4N4O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.23
• IUPAC Name: 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide
• SMILES: CCCCCN(CCC)C(=O)C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C22H30F4N4O2/c1-3-5-6-11-29(10-4-2)21(32)15-13-30(12-9-16(15)23)17-8-7-14-18(22(24,25)26)20(31)28-27-19(14)17/h17H,3-13H2,1-2H3,(H,28,31)
• InChIKey: XQKGEPSLFYEQLZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?

The IUPAC name of 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 171493066) is 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide.

What is the SMILES notation for 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?

The canonical SMILES for 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide is CCCCCN(CCC)C(=O)C1=C(F)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

What is the InChIKey of 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?

The InChIKey is XQKGEPSLFYEQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4N4O2/c1-3-5-6-11-29(10-4-2)21(32)15-13-30(12-9-16(15)23)17-8-7-14-18(22(24,25)26)20(31)28-27-19(14)17/h17H,3-13H2,1-2H3,(H,28,31).

What are the key properties of 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide?

4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 171493066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).