(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol

C21H24FN5O2 — CID 155495861

IUPAC(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
SMILESCn1ccnc1-c1ccc(N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C21H24FN5O2/c1-26-11-9-23-20(26)17-6-7-19(25-24-17)27-10-8-18(29)21(13-27,14-28)12-15-2-4-16(22)5-3-15/h2-7,9,11,18,28-29H,8,10,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyRQGNWGNTFJKCJD-RXVVDRJESA-N
MW397.45 g/mol
LogP1.81
Rot. Bonds5

About (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol

(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol (PubChem CID 155495861) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
PubChem CID155495861
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
SMILESCn1ccnc1-c1ccc(N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C21H24FN5O2/c1-26-11-9-23-20(26)17-6-7-19(25-24-17)27-10-8-18(29)21(13-27,14-28)12-15-2-4-16(22)5-3-15/h2-7,9,11,18,28-29H,8,10,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyRQGNWGNTFJKCJD-RXVVDRJESA-N
XLogP1.81
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 162626581
(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 155507808
[1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 56759598
[1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 56745745
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157017240
[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 95221850
[1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 56759030
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 155498935
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 155509328
(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)piperidin-4-ol
CID 162631059
(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 165425011

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol (CID 155495861) is (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol is Cn1ccnc1-c1ccc(N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)nn1.
What is the InChIKey of (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol?
The InChIKey is RQGNWGNTFJKCJD-RXVVDRJESA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-26-11-9-23-20(26)17-6-7-19(25-24-17)27-10-8-18(29)21(13-27,14-28)12-15-2-4-16(22)5-3-15/h2-7,9,11,18,28-29H,8,10,12-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol?
(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol has a molecular weight of 397.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol is sourced from PubChem (CID 155495861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).