5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C17H16F4N4O2 — CID 154825723

IUPAC5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(OC4CCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H16F4N4O2/c18-12-3-9-7-25(13-6-23-24-16(26)15(13)17(19,20)21)8-10(9)4-14(12)27-11-1-2-22-5-11/h3-4,6,11,15,22H,1-2,5,7-8H2
InChIKeyOPNCWFCJDDQMCE-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.89
Rot. Bonds3

About 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825723) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825723
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(OC4CCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C17H16F4N4O2/c18-12-3-9-7-25(13-6-23-24-16(26)15(13)17(19,20)21)8-10(9)4-14(12)27-11-1-2-22-5-11/h3-4,6,11,15,22H,1-2,5,7-8H2
InChIKeyOPNCWFCJDDQMCE-UHFFFAOYSA-N
XLogP2.89
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825691
5-(4-fluoro-7-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825944
5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825692
3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 83806996
5-[2-(2-methoxyethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825986
3-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidine
CID 83807041
4-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219174
3-(2,4-difluorophenoxy)pyrrolidine;hydrochloride
CID 86262649
5-(6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154826007
4-fluoro-3-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 159690612
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
(3S)-3-(2,3-difluorophenoxy)pyrrolidine
CID 94987117

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825723) is 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cc(F)c(OC4CCNC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is OPNCWFCJDDQMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-12-3-9-7-25(13-6-23-24-16(26)15(13)17(19,20)21)8-10(9)4-14(12)27-11-1-2-22-5-11/h3-4,6,11,15,22H,1-2,5,7-8H2.
What are the key properties of 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 384.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).