6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide

C21H27ClF2N4O3 — CID 24901322

IUPAC6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(C(N)=O)c1=O
InChIInChI=1S/C21H27ClF2N4O3/c1-5-12(2)11-28-18(19(22)26-17(20(25)29)21(28)30)16-14(23)9-13(10-15(16)24)31-8-6-7-27(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,25,29)/t12-/m0/s1
InChIKeyQJYAGIDEYDVJSJ-LBPRGKRZSA-N
MW456.92 g/mol
LogP3.32
Rot. Bonds10

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide (PubChem CID 24901322) has the molecular formula C21H27ClF2N4O3 and a molecular weight of 456.92 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide
PubChem CID24901322
Molecular FormulaC21H27ClF2N4O3
Molecular Weight456.92 g/mol
Exact Mass456.17
IUPAC Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(C(N)=O)c1=O
InChIInChI=1S/C21H27ClF2N4O3/c1-5-12(2)11-28-18(19(22)26-17(20(25)29)21(28)30)16-14(23)9-13(10-15(16)24)31-8-6-7-27(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,25,29)/t12-/m0/s1
InChIKeyQJYAGIDEYDVJSJ-LBPRGKRZSA-N
XLogP3.32
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide?
The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide (CID 24901322) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide is CC[C@H](C)Cn1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Cl)nc(C(N)=O)c1=O.
What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide?
The InChIKey is QJYAGIDEYDVJSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27ClF2N4O3/c1-5-12(2)11-28-18(19(22)26-17(20(25)29)21(28)30)16-14(23)9-13(10-15(16)24)31-8-6-7-27(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,25,29)/t12-/m0/s1.
What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide?
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 24901322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).