butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine

C37H66F3N5O2 — CID 171492735

IUPACbutane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine
SMILESCC.CC.CC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC(C)CC.[H]/N=C/c1ccc(C)nc1
InChIInChI=1S/C13H16F3N3O2.C9H20.C7H8N2.C4H10.2C2H6/c1-7(20)5-6-19(2)9-4-3-8-10(13(14,15)16)12(21)18-17-11(8)9;1-4-6-7-8-9(3)5-2;1-6-2-3-7(4-8)5-9-6;1-3-4-2;2*1-2/h9H,3-6H2,1-2H3,(H,18,21);9H,4-8H2,1-3H3;2-5,8H,1H3;3-4H2,1-2H3;2*1-2H3/b;;8-4+;;;
InChIKeySEUUJQUGIZVTKX-NUQUEYKNSA-N
MW669.96 g/mol
LogP10.55
Rot. Bonds11

About butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine

butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine (PubChem CID 171492735) has the molecular formula C37H66F3N5O2 and a molecular weight of 669.96 g/mol. Its IUPAC name is butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine.

Molecular Properties

Compound Namebutane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine
PubChem CID171492735
Molecular FormulaC37H66F3N5O2
Molecular Weight669.96 g/mol
Exact Mass669.52
IUPAC Namebutane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine
SMILESCC.CC.CC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC(C)CC.[H]/N=C/c1ccc(C)nc1
InChIInChI=1S/C13H16F3N3O2.C9H20.C7H8N2.C4H10.2C2H6/c1-7(20)5-6-19(2)9-4-3-8-10(13(14,15)16)12(21)18-17-11(8)9;1-4-6-7-8-9(3)5-2;1-6-2-3-7(4-8)5-9-6;1-3-4-2;2*1-2/h9H,3-6H2,1-2H3,(H,18,21);9H,4-8H2,1-3H3;2-5,8H,1H3;3-4H2,1-2H3;2*1-2H3/b;;8-4+;;;
InChIKeySEUUJQUGIZVTKX-NUQUEYKNSA-N
XLogP10.55
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.96
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine with MolForge

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Related Compounds

1-[(2S)-1-cyclopentyl-4-(5-methyl-2-pyridinyl)-3-oxobutan-2-yl]-3-(trifluoromethyl)pyridin-2-one
CID 58284083
1-[(2S)-1-cyclopentyl-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]-5-methylpyridin-2-one
CID 58284090
5-(3-Trifluoromethyl-2-pyridyl)pyridazin-3-one
CID 69455371
4-hydroxy-6-{2-[6-(trifluoromethyl)pyridin-3-yl]ethyl}pyridazin-3(2H)-one
CID 71269834
4-hydroxy-6-(2-(5-(trifluoromethyl)pyridin-2-yl)ethyl)pyridazin-3(2H)-one
CID 71270078
6-[2-[2-(Trifluoromethyl)-3-pyridinyl]ethyl]-1,2-dihydropyridazine-3,4-dione
CID 117833027
3-(cyclopentanecarbonyl)-4-[(Z)-2-(methylideneamino)ethenyl]-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-2H-pyrrol-5-one
CID 130389426
N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide
CID 130389996
5-chloro-4-[(2R)-4-[(1S)-1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
CID 138471808
5-chloro-4-[(2R)-4-[1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
CID 138471809
4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)pyridin-3-yl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138471941
5-chloro-4-[(2R)-4-[(1R)-1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
CID 138472170

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine?
The IUPAC name of butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine (CID 171492735) is butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine.
What is the SMILES notation for butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine?
The canonical SMILES for butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine is CC.CC.CC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC.CCCCCC(C)CC.[H]/N=C/c1ccc(C)nc1.
What is the InChIKey of butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine?
The InChIKey is SEUUJQUGIZVTKX-NUQUEYKNSA-N. The full InChI is InChI=1S/C13H16F3N3O2.C9H20.C7H8N2.C4H10.2C2H6/c1-7(20)5-6-19(2)9-4-3-8-10(13(14,15)16)12(21)18-17-11(8)9;1-4-6-7-8-9(3)5-2;1-6-2-3-7(4-8)5-9-6;1-3-4-2;2*1-2/h9H,3-6H2,1-2H3,(H,18,21);9H,4-8H2,1-3H3;2-5,8H,1H3;3-4H2,1-2H3;2*1-2H3/b;;8-4+;;;.
What are the key properties of butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine?
butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine has a molecular weight of 669.96 g/mol, XLogP of 10.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine is sourced from PubChem (CID 171492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).