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

C22H26ClF2N5O2 — CID 127039511

IUPAC5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C22H26ClF2N5O2/c1-5-14(2)13-29-19(20(23)27-21(22(29)31)30-8-6-7-26-30)18-16(24)11-15(12-17(18)25)32-10-9-28(3)4/h6-8,11-12,14H,5,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyBSPRCZYCUIPPPM-AWEZNQCLSA-N
MW465.93 g/mol
LogP4.01
Rot. Bonds9

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

5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one (PubChem CID 127039511) has the molecular formula C22H26ClF2N5O2 and a molecular weight of 465.93 g/mol. Its IUPAC name is 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
PubChem CID127039511
Molecular FormulaC22H26ClF2N5O2
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC Name5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C22H26ClF2N5O2/c1-5-14(2)13-29-19(20(23)27-21(22(29)31)30-8-6-7-26-30)18-16(24)11-15(12-17(18)25)32-10-9-28(3)4/h6-8,11-12,14H,5,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyBSPRCZYCUIPPPM-AWEZNQCLSA-N
XLogP4.01
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The IUPAC name of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one (CID 127039511) is 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one.
What is the SMILES notation for 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The canonical SMILES for 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one is CC[C@H](C)Cn1c(-c2c(F)cc(OCCN(C)C)cc2F)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
The InChIKey is BSPRCZYCUIPPPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2/c1-5-14(2)13-29-19(20(23)27-21(22(29)31)30-8-6-7-26-30)18-16(24)11-15(12-17(18)25)32-10-9-28(3)4/h6-8,11-12,14H,5,9-10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one?
5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one has a molecular weight of 465.93 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one is sourced from PubChem (CID 127039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).