5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen

C33H57F4N5O2 — CID 171493513

IUPAC5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
SMILESCC.CC=CCC(CC)C(=O)N1CCN(C(C)/N=C\C(=C/C)C(F)(F)CC)CC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H]
InChIInChI=1S/C21H35F2N3O.C10H14F2N2O.C2H6.H2/c1-6-10-11-18(7-2)20(27)26-14-12-25(13-15-26)17(5)24-16-19(8-3)21(22,23)9-4;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;1-2;/h6,8,10,16-18H,7,9,11-15H2,1-5H3;4-5H2,1-3H3,(H,14,15);1-2H3;1H/b10-6?,19-8+,24-16-;;;
InChIKeyRAOIPBVAUPANCK-UGFPZYMRSA-N
MW631.84 g/mol
LogP7.95
Rot. Bonds12

About 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen

5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen (PubChem CID 171493513) has the molecular formula C33H57F4N5O2 and a molecular weight of 631.84 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
PubChem CID171493513
Molecular FormulaC33H57F4N5O2
Molecular Weight631.84 g/mol
Exact Mass631.44
IUPAC Name5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
SMILESCC.CC=CCC(CC)C(=O)N1CCN(C(C)/N=C\C(=C/C)C(F)(F)CC)CC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H]
InChIInChI=1S/C21H35F2N3O.C10H14F2N2O.C2H6.H2/c1-6-10-11-18(7-2)20(27)26-14-12-25(13-15-26)17(5)24-16-19(8-3)21(22,23)9-4;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;1-2;/h6,8,10,16-18H,7,9,11-15H2,1-5H3;4-5H2,1-3H3,(H,14,15);1-2H3;1H/b10-6?,19-8+,24-16-;;;
InChIKeyRAOIPBVAUPANCK-UGFPZYMRSA-N
XLogP7.95
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen 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

4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one;propane
CID 171492875
3-[2-[methyl-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492923
4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493027
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-[4-[3-ethyl-6-(trifluoromethyl)-4H-azepin-2-yl]piperazin-1-yl]-3-methylhexan-1-one;propane
CID 171493081
N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493316
3-[[methyl-[(2S)-4-oxo-4-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;propane
CID 171493597
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;2-ethyl-1-piperazin-1-ylhex-4-en-1-one;molecular hydrogen
CID 171493621
ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493627
7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493709
4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one
CID 171492876

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen?
The IUPAC name of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen (CID 171493513) is 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen.
What is the SMILES notation for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen?
The canonical SMILES for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen is CC.CC=CCC(CC)C(=O)N1CCN(C(C)/N=C\C(=C/C)C(F)(F)CC)CC1.CCc1n[nH]c(=O)c(C(F)(F)CC)c1C.[H][H].
What is the InChIKey of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen?
The InChIKey is RAOIPBVAUPANCK-UGFPZYMRSA-N. The full InChI is InChI=1S/C21H35F2N3O.C10H14F2N2O.C2H6.H2/c1-6-10-11-18(7-2)20(27)26-14-12-25(13-15-26)17(5)24-16-19(8-3)21(22,23)9-4;1-4-7-6(3)8(9(15)14-13-7)10(11,12)5-2;1-2;/h6,8,10,16-18H,7,9,11-15H2,1-5H3;4-5H2,1-3H3,(H,14,15);1-2H3;1H/b10-6?,19-8+,24-16-;;;.
What are the key properties of 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen?
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen has a molecular weight of 631.84 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen is sourced from PubChem (CID 171493513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).