5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C19H21F4N5O — CID 154825691

IUPAC5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,17,24-25H,1-4,7,9-10H2
InChIKeyLQUIICOZSWHEGM-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.00
Rot. Bonds4

About 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825691) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825691
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,17,24-25H,1-4,7,9-10H2
InChIKeyLQUIICOZSWHEGM-UHFFFAOYSA-N
XLogP3.00
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
CID 154825692
4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 161231961
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-4-amine
CID 115118414
N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 68801078
4-fluoro-2-[(piperidin-4-ylamino)methyl]phenol
CID 118140415
N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 22386980
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
N-[(3-fluoro-2-methyl-4-pyridinyl)methyl]piperidin-4-amine
CID 171815594
N-[(4-chloro-2,5-difluorophenyl)methyl]cyclopentanamine
CID 82781872
N-[(2,6-dichlorophenyl)methyl]piperidin-4-amine
CID 66519808
N-[(3,4-difluorophenyl)methyl]azepan-4-amine
CID 103981875
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidine
CID 68521915

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825691) is 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cc(F)c(CNC4CCNCC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is LQUIICOZSWHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-15-6-13-10-28(16-8-26-27-18(29)17(16)19(21,22)23)9-12(13)5-11(15)7-25-14-1-3-24-4-2-14/h5-6,8,14,17,24-25H,1-4,7,9-10H2.
What are the key properties of 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 411.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-[(piperidin-4-ylamino)methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).