7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide

About 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide (PubChem CID 171493379) has the molecular formula C34H50F3N5O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide.

Molecular Properties

Compound Name	7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide
PubChem CID	171493379
Molecular Formula	C34H50F3N5O3
Molecular Weight	633.80 g/mol
Exact Mass	633.39
IUPAC Name	7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide
SMILES	CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCO[C@](C)(CC)C(=O)N(CCC)CCCCCc1ccc(C#N)cn1
InChI	InChI=1S/C22H35N3O2.C12H15F3N2O/c1-5-14-25(21(26)22(4,7-3)27-16-6-2)15-10-8-9-11-20-13-12-19(17-23)18-24-20;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8/h12-13,18H,5-11,14-16H2,1-4H3;6-7H,3-5H2,1-2H3,(H,17,18)/t22-;/m1./s1
InChIKey	BXHNGQLEQLRUFY-VZYDHVRKSA-N
XLogP	7.36
TPSA	111.97 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide?

The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide (CID 171493379) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide.

What is the SMILES notation for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide?

The canonical SMILES for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide is CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCO[C@](C)(CC)C(=O)N(CCC)CCCCCc1ccc(C#N)cn1.

What is the InChIKey of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide?

The InChIKey is BXHNGQLEQLRUFY-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H35N3O2.C12H15F3N2O/c1-5-14-25(21(26)22(4,7-3)27-16-6-2)15-10-8-9-11-20-13-12-19(17-23)18-24-20;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8/h12-13,18H,5-11,14-16H2,1-4H3;6-7H,3-5H2,1-2H3,(H,17,18)/t22-;/m1./s1.

What are the key properties of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide?

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide has a molecular weight of 633.80 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide is sourced from PubChem (CID 171493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).