5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one

C23H28ClF2N5O2 — CID 24901319

IUPAC5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C23H28ClF2N5O2/c1-5-15(2)14-30-20(21(24)28-22(23(30)32)31-10-6-8-27-31)19-17(25)12-16(13-18(19)26)33-11-7-9-29(3)4/h6,8,10,12-13,15H,5,7,9,11,14H2,1-4H3/t15-/m0/s1
InChIKeyGXKJMYDUHWNBLY-HNNXBMFYSA-N
MW479.96 g/mol
LogP4.40
Rot. Bonds10

About 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one

5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one (PubChem CID 24901319) has the molecular formula C23H28ClF2N5O2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
PubChem CID24901319
Molecular FormulaC23H28ClF2N5O2
Molecular Weight479.96 g/mol
Exact Mass479.19
IUPAC Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C23H28ClF2N5O2/c1-5-15(2)14-30-20(21(24)28-22(23(30)32)31-10-6-8-27-31)19-17(25)12-16(13-18(19)26)33-11-7-9-29(3)4/h6,8,10,12-13,15H,5,7,9,11,14H2,1-4H3/t15-/m0/s1
InChIKeyGXKJMYDUHWNBLY-HNNXBMFYSA-N
XLogP4.40
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride
CID 127039512
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
CID 24900454
5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
CID 127039511
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781243
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]acetamide
CID 72141425
1-(6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-yl)ethanone
CID 166630307
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-8-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
CID 175679931
2-(4-Chloropyrazol-1-yl)-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 46972542
N'-(2-cyclopentylpyrazol-3-yl)-N-[(4-ethoxy-3-fluorophenyl)methyl]oxamide
CID 72110952
5-Chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)pyrazin-2-one
CID 24900385
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
CID 24900386
5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
CID 24900387

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one (CID 24901319) is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one.
What is the SMILES notation for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The canonical SMILES for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one is CC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The InChIKey is GXKJMYDUHWNBLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClF2N5O2/c1-5-15(2)14-30-20(21(24)28-22(23(30)32)31-10-6-8-27-31)19-17(25)12-16(13-18(19)26)33-11-7-9-29(3)4/h6,8,10,12-13,15H,5,7,9,11,14H2,1-4H3/t15-/m0/s1.
What are the key properties of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one has a molecular weight of 479.96 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one is sourced from PubChem (CID 24901319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).