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

C24H30ClF2N5O2 — CID 24900387

IUPAC5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O
InChIInChI=1S/C24H30ClF2N5O2/c1-6-15(2)14-31-21(22(25)28-23(24(31)33)32-10-8-16(3)29-32)20-18(26)12-17(13-19(20)27)34-11-7-9-30(4)5/h8,10,12-13,15H,6-7,9,11,14H2,1-5H3/t15-/m0/s1
InChIKeyKTJDVEOTCXBMID-HNNXBMFYSA-N
MW493.99 g/mol
LogP4.71
Rot. Bonds10

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

5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one (PubChem CID 24900387) has the molecular formula C24H30ClF2N5O2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
PubChem CID24900387
Molecular FormulaC24H30ClF2N5O2
Molecular Weight493.99 g/mol
Exact Mass493.21
IUPAC Name5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O
InChIInChI=1S/C24H30ClF2N5O2/c1-6-15(2)14-31-21(22(25)28-23(24(31)33)32-10-8-16(3)29-32)20-18(26)12-17(13-19(20)27)34-11-7-9-30(4)5/h8,10,12-13,15H,6-7,9,11,14H2,1-5H3/t15-/m0/s1
InChIKeyKTJDVEOTCXBMID-HNNXBMFYSA-N
XLogP4.71
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one (CID 24900387) is 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The canonical SMILES for 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one is CC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(-n2ccc(C)n2)c1=O.
What is the InChIKey of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
The InChIKey is KTJDVEOTCXBMID-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30ClF2N5O2/c1-6-15(2)14-31-21(22(25)28-23(24(31)33)32-10-8-16(3)29-32)20-18(26)12-17(13-19(20)27)34-11-7-9-30(4)5/h8,10,12-13,15H,6-7,9,11,14H2,1-5H3/t15-/m0/s1.
What are the key properties of 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one?
5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-1-[(2S)-2-methylbutyl]-3-(3-methylpyrazol-1-yl)pyrazin-2-one has a molecular weight of 493.99 g/mol, XLogP of 4.71, 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-(3-methylpyrazol-1-yl)pyrazin-2-one is sourced from PubChem (CID 24900387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).