(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one

C18H21FN4O2 — CID 125136005

IUPAC(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
SMILESO=C(C[C@H](O)c1cccc(F)c1)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C18H21FN4O2/c19-14-4-1-3-13(11-14)16(24)12-18(25)23-9-6-15(7-10-23)21-17-5-2-8-20-22-17/h1-5,8,11,15-16,24H,6-7,9-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyQAVWIMGUMGJXGO-INIZCTEOSA-N
MW344.39 g/mol
LogP2.14
Rot. Bonds5

About (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one

(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one (PubChem CID 125136005) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
PubChem CID125136005
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
SMILESO=C(C[C@H](O)c1cccc(F)c1)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C18H21FN4O2/c19-14-4-1-3-13(11-14)16(24)12-18(25)23-9-6-15(7-10-23)21-17-5-2-8-20-22-17/h1-5,8,11,15-16,24H,6-7,9-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyQAVWIMGUMGJXGO-INIZCTEOSA-N
XLogP2.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729
(2R)-2-amino-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 120872870
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 95313391
4-(methylamino)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 119879728
2-[(2S)-oxolan-2-yl]-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 95350486
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 127300785
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 99634256
3-amino-2-methyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503792
(2S)-2-pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95601742
(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95331691
[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 86905156
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 56780016

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one (CID 125136005) is (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one is O=C(C[C@H](O)c1cccc(F)c1)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The InChIKey is QAVWIMGUMGJXGO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-4-1-3-13(11-14)16(24)12-18(25)23-9-6-15(7-10-23)21-17-5-2-8-20-22-17/h1-5,8,11,15-16,24H,6-7,9-10,12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one has a molecular weight of 344.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125136005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).