5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one

C23H31F5N6O — CID 171492791

IUPAC5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one
SMILESC=C(CCNC(C)c1cc(C(C)(F)F)c(=O)[nH]n1)N1CCN(C2=CC=C(C(F)(F)F)CN2C)CC1
InChIInChI=1S/C23H31F5N6O/c1-15(7-8-29-16(2)19-13-18(22(3,24)25)21(35)31-30-19)33-9-11-34(12-10-33)20-6-5-17(14-32(20)4)23(26,27)28/h5-6,13,16,29H,1,7-12,14H2,2-4H3,(H,31,35)
InChIKeyHMGNKDYRICKPJM-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.33
Rot. Bonds8

About 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one

5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one (PubChem CID 171492791) has the molecular formula C23H31F5N6O and a molecular weight of 502.53 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one
PubChem CID171492791
Molecular FormulaC23H31F5N6O
Molecular Weight502.53 g/mol
Exact Mass502.25
IUPAC Name5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one
SMILESC=C(CCNC(C)c1cc(C(C)(F)F)c(=O)[nH]n1)N1CCN(C2=CC=C(C(F)(F)F)CN2C)CC1
InChIInChI=1S/C23H31F5N6O/c1-15(7-8-29-16(2)19-13-18(22(3,24)25)21(35)31-30-19)33-9-11-34(12-10-33)20-6-5-17(14-32(20)4)23(26,27)28/h5-6,13,16,29H,1,7-12,14H2,2-4H3,(H,31,35)
InChIKeyHMGNKDYRICKPJM-UHFFFAOYSA-N
XLogP3.33
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one;methane;molecular hydrogen
CID 171492790
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
3-[1-[[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 171493352
6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide
CID 171493394

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one (CID 171492791) is 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one is C=C(CCNC(C)c1cc(C(C)(F)F)c(=O)[nH]n1)N1CCN(C2=CC=C(C(F)(F)F)CN2C)CC1.
What is the InChIKey of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one?
The InChIKey is HMGNKDYRICKPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5N6O/c1-15(7-8-29-16(2)19-13-18(22(3,24)25)21(35)31-30-19)33-9-11-34(12-10-33)20-6-5-17(14-32(20)4)23(26,27)28/h5-6,13,16,29H,1,7-12,14H2,2-4H3,(H,31,35).
What are the key properties of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one?
5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one has a molecular weight of 502.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 171492791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).