N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile

C25H33F3N6O2 — CID 171492901

IUPACN-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)CNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-9-25(8-4-2)14(26)11-22-10-12-6-7-13-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h12,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3
InChIKeyAWUPSMSZYMAAQT-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.71
Rot. Bonds9

About N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile

N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile (PubChem CID 171492901) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound NameN-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile
PubChem CID171492901
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC NameN-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile
SMILESCCCCN(CCC)C(=O)CNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1
InChIInChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-9-25(8-4-2)14(26)11-22-10-12-6-7-13-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h12,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3
InChIKeyAWUPSMSZYMAAQT-UHFFFAOYSA-N
XLogP3.71
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6899887
3-methyl-N-(2-(6-oxo-3-(pyridin-3-yl)pyridazin-1(6H)-yl)ethyl)butanamide
CID 42142490
2-[2-(4-fluorobenzylidene)hydrazino]-2-oxo-N-(2-pyridinylmethyl)acetamide
CID 5334876
2-[2-(2-fluorobenzylidene)hydrazino]-2-oxo-N-(2-pyridinylmethyl)acetamide
CID 5340116
2-oxo-N-(2-pyridinylmethyl)-2-{2-[2-(trifluoromethyl)benzylidene]hydrazino}acetamide
CID 5341811
Sdccgsbi-0114488.P001
CID 29149728
2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]acetamide
CID 45217832
1-Ethyl-3-(4-fluorophenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carbonitrile
CID 11267658
N-(6-cyanopyridin-3-yl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 66619844
N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2-difluorobutanamide
CID 117738473
N-[[4-[[2-(dimethylamino)ethylamino]methyl]pyridin-2-yl]methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 117739517

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile?
The IUPAC name of N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile (CID 171492901) is N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile.
What is the SMILES notation for N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile?
The canonical SMILES for N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile is CCCCN(CCC)C(=O)CNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.Cc1ccc(C#N)cn1.
What is the InChIKey of N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile?
The InChIKey is AWUPSMSZYMAAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.C7H6N2/c1-3-5-9-25(8-4-2)14(26)11-22-10-12-6-7-13-15(18(19,20)21)17(27)24-23-16(12)13;1-6-2-3-7(4-8)5-9-6/h12,22H,3-11H2,1-2H3,(H,24,27);2-3,5H,1H3.
What are the key properties of N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile?
N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-propylacetamide;6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171492901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).