ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

About ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (PubChem CID 171493177) has the molecular formula C30H43F3N6O3 and a molecular weight of 592.71 g/mol. Its IUPAC name is ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.

Molecular Properties

Compound Name	ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
PubChem CID	171493177
Molecular Formula	C30H43F3N6O3
Molecular Weight	592.71 g/mol
Exact Mass	592.33
IUPAC Name	ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
SMILES	CC.CCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.Cc1ccc(C#N)cn1
InChI	InChI=1S/C21H31F3N4O3.C7H6N2.C2H6/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15;1-6-2-3-7(4-8)5-9-6;1-2/h15-16H,3-13H2,1-2H3,(H,26,29);2-3,5H,1H3;1-2H3
InChIKey	PRHQMVSHPKPAJP-UHFFFAOYSA-N
XLogP	5.19
TPSA	115.21 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The IUPAC name of ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (CID 171493177) is ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.

What is the SMILES notation for ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The canonical SMILES for ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is CC.CCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.Cc1ccc(C#N)cn1.

What is the InChIKey of ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The InChIKey is PRHQMVSHPKPAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3.C7H6N2.C2H6/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15;1-6-2-3-7(4-8)5-9-6;1-2/h15-16H,3-13H2,1-2H3,(H,26,29);2-3,5H,1H3;1-2H3.

What are the key properties of ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide has a molecular weight of 592.71 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-methylpyridine-3-carbonitrile;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is sourced from PubChem (CID 171493177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).