5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one

C23H28ClF2N5O2 — CID 24900386

IUPAC5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O
InChIInChI=1S/C23H28ClF2N5O2/c1-5-14(2)13-30-20(21(24)28-22(23(30)32)31-9-7-15(3)29-31)19-17(25)11-16(12-18(19)26)33-10-6-8-27-4/h7,9,11-12,14,27H,5-6,8,10,13H2,1-4H3/t14-/m0/s1
InChIKeyIGRBSGJLLQBRRC-AWEZNQCLSA-N
MW479.96 g/mol
LogP4.37
Rot. Bonds10

About 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one (PubChem CID 24900386) has the molecular formula C23H28ClF2N5O2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
PubChem CID24900386
Molecular FormulaC23H28ClF2N5O2
Molecular Weight479.96 g/mol
Exact Mass479.19
IUPAC Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O
InChIInChI=1S/C23H28ClF2N5O2/c1-5-14(2)13-30-20(21(24)28-22(23(30)32)31-9-7-15(3)29-31)19-17(25)11-16(12-18(19)26)33-10-6-8-27-4/h7,9,11-12,14,27H,5-6,8,10,13H2,1-4H3/t14-/m0/s1
InChIKeyIGRBSGJLLQBRRC-AWEZNQCLSA-N
XLogP4.37
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The IUPAC name of 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) is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one is CC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The InChIKey is IGRBSGJLLQBRRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28ClF2N5O2/c1-5-14(2)13-30-20(21(24)28-22(23(30)32)31-9-7-15(3)29-31)19-17(25)11-16(12-18(19)26)33-10-6-8-27-4/h7,9,11-12,14,27H,5-6,8,10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one has a molecular weight of 479.96 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one is sourced from PubChem (CID 24900386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).