3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C29H38FN5O3 — CID 46230374

IUPAC3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C29H38FN5O3/c1-19-20(2)26(36)33-32-25(19)17-22-8-9-24(30)23(16-22)27(37)34-12-14-35(15-13-34)28(38)29(10-4-3-5-11-29)31-18-21-6-7-21/h8-9,16,21,31H,3-7,10-15,17-18H2,1-2H3,(H,33,36)
InChIKeyYDLDPHUTWRACHD-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.10
Rot. Bonds7

About 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 46230374) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID46230374
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC Name3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C29H38FN5O3/c1-19-20(2)26(36)33-32-25(19)17-22-8-9-24(30)23(16-22)27(37)34-12-14-35(15-13-34)28(38)29(10-4-3-5-11-29)31-18-21-6-7-21/h8-9,16,21,31H,3-7,10-15,17-18H2,1-2H3,(H,33,36)
InChIKeyYDLDPHUTWRACHD-UHFFFAOYSA-N
XLogP3.10
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
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
(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
[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
[(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-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[4-fluoro-3-[4-(1-methylpyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171928230

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 46230374) is 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is YDLDPHUTWRACHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-19-20(2)26(36)33-32-25(19)17-22-8-9-24(30)23(16-22)27(37)34-12-14-35(15-13-34)28(38)29(10-4-3-5-11-29)31-18-21-6-7-21/h8-9,16,21,31H,3-7,10-15,17-18H2,1-2H3,(H,33,36).
What are the key properties of 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 523.65 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 46230374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).