[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone

C24H30FN5O2 — CID 91427238

IUPAC[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone
SMILESCc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCN4)CC3)c2)c1C
InChIInChI=1S/C24H30FN5O2/c1-16-15-27-28-21(17(16)2)14-18-5-6-20(25)19(13-18)22(31)29-9-11-30(12-10-29)23(32)24(3)7-4-8-26-24/h5-6,13,15,26H,4,7-12,14H2,1-3H3/t24-/m1/s1
InChIKeyASBKMZJPFIMVNL-XMMPIXPASA-N
MW439.54 g/mol
LogP2.25
Rot. Bonds4

About [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone

[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 91427238) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone
PubChem CID91427238
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone
SMILESCc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCN4)CC3)c2)c1C
InChIInChI=1S/C24H30FN5O2/c1-16-15-27-28-21(17(16)2)14-18-5-6-20(25)19(13-18)22(31)29-9-11-30(12-10-29)23(32)24(3)7-4-8-26-24/h5-6,13,15,26H,4,7-12,14H2,1-3H3/t24-/m1/s1
InChIKeyASBKMZJPFIMVNL-XMMPIXPASA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 24821031
3-[[3-[4-[(2S)-2-ethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68975736
4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
CID 90894652
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
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-methylazetidine-1-carboxylic acid
CID 68973192
[(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-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230374
[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-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340

Frequently Asked Questions

What is the IUPAC name of [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone (CID 91427238) is [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone is Cc1cnnc(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCN4)CC3)c2)c1C.
What is the InChIKey of [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone?
The InChIKey is ASBKMZJPFIMVNL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-16-15-27-28-21(17(16)2)14-18-5-6-20(25)19(13-18)22(31)29-9-11-30(12-10-29)23(32)24(3)7-4-8-26-24/h5-6,13,15,26H,4,7-12,14H2,1-3H3/t24-/m1/s1.
What are the key properties of [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone?
[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 439.54 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorophenyl]-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91427238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).