7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C25H30F6N6O2 — CID 171493285

IUPAC7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCN(CCC(=O)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C25H30F6N6O2/c1-2-35(18-8-7-17-21(25(29,30)31)23(39)34-33-22(17)18)10-9-20(38)37-13-11-36(12-14-37)19-6-4-3-5-16(15-32-19)24(26,27)28/h5-6,15,18H,2-4,7-14H2,1H3,(H,34,39)/b16-5+,19-6+,32-15-
InChIKeyARTFZMQJHYGQCR-CBAWWSSXSA-N
MW560.54 g/mol
LogP3.83
Rot. Bonds6

About 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493285) has the molecular formula C25H30F6N6O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493285
Molecular FormulaC25H30F6N6O2
Molecular Weight560.54 g/mol
Exact Mass560.23
IUPAC Name7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCN(CCC(=O)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C25H30F6N6O2/c1-2-35(18-8-7-17-21(25(29,30)31)23(39)34-33-22(17)18)10-9-20(38)37-13-11-36(12-14-37)19-6-4-3-5-16(15-32-19)24(26,27)28/h5-6,15,18H,2-4,7-14H2,1H3,(H,34,39)/b16-5+,19-6+,32-15-
InChIKeyARTFZMQJHYGQCR-CBAWWSSXSA-N
XLogP3.83
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492818
N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide
CID 171492893
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
4-(trifluoromethyl)-7-[3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbonyl]azocan-1-yl]-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1,1,1-trifluoropropane
CID 171492898
7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492906
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
7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493007
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-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493096
3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493109
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 171493113
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493147

Frequently Asked Questions

What is the IUPAC name of 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493285) is 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCN(CCC(=O)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is ARTFZMQJHYGQCR-CBAWWSSXSA-N. The full InChI is InChI=1S/C25H30F6N6O2/c1-2-35(18-8-7-17-21(25(29,30)31)23(39)34-33-22(17)18)10-9-20(38)37-13-11-36(12-14-37)19-6-4-3-5-16(15-32-19)24(26,27)28/h5-6,15,18H,2-4,7-14H2,1H3,(H,34,39)/b16-5+,19-6+,32-15-.
What are the key properties of 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 560.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).