3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one

C24H24FN7O2 — CID 67369503

IUPAC3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one
SMILESCn1cc(-c2c[nH]nc(Cc3cccc(-c4ncc([C@@]5(F)CCNC[C@@H]5O)cn4)c3)c2=O)cn1
InChIInChI=1S/C24H24FN7O2/c1-32-14-17(9-30-32)19-12-29-31-20(22(19)34)8-15-3-2-4-16(7-15)23-27-10-18(11-28-23)24(25)5-6-26-13-21(24)33/h2-4,7,9-12,14,21,26,33H,5-6,8,13H2,1H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyTUTITCVKVJRXGQ-URXFXBBRSA-N
MW461.50 g/mol
LogP1.74
Rot. Bonds5

About 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one

3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one (PubChem CID 67369503) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one
PubChem CID67369503
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one
SMILESCn1cc(-c2c[nH]nc(Cc3cccc(-c4ncc([C@@]5(F)CCNC[C@@H]5O)cn4)c3)c2=O)cn1
InChIInChI=1S/C24H24FN7O2/c1-32-14-17(9-30-32)19-12-29-31-20(22(19)34)8-15-3-2-4-16(7-15)23-27-10-18(11-28-23)24(25)5-6-26-13-21(24)33/h2-4,7,9-12,14,21,26,33H,5-6,8,13H2,1H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyTUTITCVKVJRXGQ-URXFXBBRSA-N
XLogP1.74
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871621
5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321509
3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
CID 67341812
5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321707
(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid
CID 67380543
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
ethyl N-[3-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate
CID 123602536
2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 68508570
methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
CID 58477536
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 121357817
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one?
The IUPAC name of 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one (CID 67369503) is 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one.
What is the SMILES notation for 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one?
The canonical SMILES for 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one is Cn1cc(-c2c[nH]nc(Cc3cccc(-c4ncc([C@@]5(F)CCNC[C@@H]5O)cn4)c3)c2=O)cn1.
What is the InChIKey of 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one?
The InChIKey is TUTITCVKVJRXGQ-URXFXBBRSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-32-14-17(9-30-32)19-12-29-31-20(22(19)34)8-15-3-2-4-16(7-15)23-27-10-18(11-28-23)24(25)5-6-26-13-21(24)33/h2-4,7,9-12,14,21,26,33H,5-6,8,13H2,1H3,(H,29,34)/t21-,24-/m0/s1.
What are the key properties of 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one?
3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one has a molecular weight of 461.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one is sourced from PubChem (CID 67369503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).