3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C23H28FN5O3 — CID 24821031

IUPAC3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3)6-7-25-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyDSDZABPPHWDVRD-HSZRJFAPSA-N
MW441.51 g/mol
LogP1.15
Rot. Bonds4

About 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 24821031) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID24821031
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3)6-7-25-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyDSDZABPPHWDVRD-HSZRJFAPSA-N
XLogP1.15
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-fluoro-3-[4-(2-methylpiperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46229747
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
3-[[3-[4-[(2S)-2-ethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68975736
(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid
CID 68973192
3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328
[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate
CID 57452248
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone
CID 91427238
[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
CID 87595410
3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230374
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 24821031) is 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4)CC3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is DSDZABPPHWDVRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-4-5-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3)6-7-25-23/h4-5,12,25H,6-11,13H2,1-3H3,(H,27,30)/t23-/m1/s1.
What are the key properties of 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 441.51 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 24821031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).