5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C18H17ClF6N4O3 — CID 154844709

IUPAC5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ncc(N2CCC(NCc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C16H16ClF3N4O.C2HF3O2/c17-14-13(8-22-23-15(14)25)24-6-5-11(9-24)21-7-10-3-1-2-4-12(10)16(18,19)20;3-2(4,5)1(6)7/h1-4,8,11,21H,5-7,9H2,(H,23,25);(H,6,7)
InChIKeyMOGZYMZEXPQTPL-UHFFFAOYSA-N
MW486.80 g/mol
LogP3.44
Rot. Bonds4

About 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154844709) has the molecular formula C18H17ClF6N4O3 and a molecular weight of 486.80 g/mol. Its IUPAC name is 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID154844709
Molecular FormulaC18H17ClF6N4O3
Molecular Weight486.80 g/mol
Exact Mass486.09
IUPAC Name5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]ncc(N2CCC(NCc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C16H16ClF3N4O.C2HF3O2/c17-14-13(8-22-23-15(14)25)24-6-5-11(9-24)21-7-10-3-1-2-4-12(10)16(18,19)20;3-2(4,5)1(6)7/h1-4,8,11,21H,5-7,9H2,(H,23,25);(H,6,7)
InChIKeyMOGZYMZEXPQTPL-UHFFFAOYSA-N
XLogP3.44
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 156534145
1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156534284
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 168818836
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326854
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
5-chloro-4-(4-phenylpiperidin-1-yl)-1H-pyridazin-6-one
CID 47151514
5-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-1H-pyridazin-6-one
CID 133330747
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929570
1-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 55378502
4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one
CID 138471777
1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
CID 156534076
5-chloro-4-[[(3S)-1-phenylpyrrolidin-3-yl]amino]-1H-pyridazin-6-one
CID 97209139

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 154844709) is 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]ncc(N2CCC(NCc3ccccc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is MOGZYMZEXPQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O.C2HF3O2/c17-14-13(8-22-23-15(14)25)24-6-5-11(9-24)21-7-10-3-1-2-4-12(10)16(18,19)20;3-2(4,5)1(6)7/h1-4,8,11,21H,5-7,9H2,(H,23,25);(H,6,7).
What are the key properties of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.80 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154844709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).