2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide

C20H23F2N4O2+ — CID 123845711

IUPAC2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2c1nc(Oc1ccc(F)cc1F)c[n+]2C)C(C)(C)C
InChIInChI=1S/C20H22F2N4O2/c1-11(20(2,3)4)24-19(27)13-9-23-18-17(13)25-16(10-26(18)5)28-15-7-6-12(21)8-14(15)22/h6-11H,1-5H3,(H,24,27)/p+1
InChIKeyJDLZRKCIZINZIZ-UHFFFAOYSA-O
MW389.43 g/mol
LogP3.62
Rot. Bonds4

About 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide

2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide (PubChem CID 123845711) has the molecular formula C20H23F2N4O2+ and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide
PubChem CID123845711
Molecular FormulaC20H23F2N4O2+
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2c1nc(Oc1ccc(F)cc1F)c[n+]2C)C(C)(C)C
InChIInChI=1S/C20H22F2N4O2/c1-11(20(2,3)4)24-19(27)13-9-23-18-17(13)25-16(10-26(18)5)28-15-7-6-12(21)8-14(15)22/h6-11H,1-5H3,(H,24,27)/p+1
InChIKeyJDLZRKCIZINZIZ-UHFFFAOYSA-O
XLogP3.62
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-6-fluoro-1H-indole-3-carboxamide
CID 75448080
2-cyclopropyl-N-[1-(4,4-difluoropiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide
CID 123159755
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522398
N-(1-cyclopropylethyl)-2-(4-fluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522264
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide
CID 103659243
(2-chlorophenyl)-[6-(2,4-difluorophenoxy)-4-fluoro-2-(2-hydroxypropylamino)-3-pyridinyl]methanone
CID 68879730
1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea
CID 87936918
6-(2,4-difluorophenoxy)pyridine-2-carboxylic acid
CID 55053506
N-(3-fluoro-4-methoxyphenyl)-5-propan-2-yloxy-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 10172191
N-(3,3-dimethylbutan-2-yl)-2-[5-[(4-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
CID 123618895

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide?
The IUPAC name of 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide (CID 123845711) is 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide is CC(NC(=O)c1c[nH]c2c1nc(Oc1ccc(F)cc1F)c[n+]2C)C(C)(C)C.
What is the InChIKey of 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide?
The InChIKey is JDLZRKCIZINZIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F2N4O2/c1-11(20(2,3)4)24-19(27)13-9-23-18-17(13)25-16(10-26(18)5)28-15-7-6-12(21)8-14(15)22/h6-11H,1-5H3,(H,24,27)/p+1.
What are the key properties of 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide?
2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-N-(3,3-dimethylbutan-2-yl)-4-methyl-5H-pyrrolo[2,3-b]pyrazin-4-ium-7-carboxamide is sourced from PubChem (CID 123845711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).