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

C22H30F2N5O2+ — CID 123159755

IUPAC2-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
SMILESC[n+]1cc(C2CC2)nc2c(C(=O)NC(C(=O)N3CCC(F)(F)CC3)C(C)(C)C)c[nH]c21
InChIInChI=1S/C22H29F2N5O2/c1-21(2,3)17(20(31)29-9-7-22(23,24)8-10-29)27-19(30)14-11-25-18-16(14)26-15(12-28(18)4)13-5-6-13/h11-13,17H,5-10H2,1-4H3,(H,27,30)/p+1
InChIKeyNOKWTXCQWZTOMH-UHFFFAOYSA-O
MW434.51 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 123159755) has the molecular formula C22H30F2N5O2+ and a molecular weight of 434.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123159755
Molecular FormulaC22H30F2N5O2+
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name2-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
SMILESC[n+]1cc(C2CC2)nc2c(C(=O)NC(C(=O)N3CCC(F)(F)CC3)C(C)(C)C)c[nH]c21
InChIInChI=1S/C22H29F2N5O2/c1-21(2,3)17(20(31)29-9-7-22(23,24)8-10-29)27-19(30)14-11-25-18-16(14)26-15(12-28(18)4)13-5-6-13/h11-13,17H,5-10H2,1-4H3,(H,27,30)/p+1
InChIKeyNOKWTXCQWZTOMH-UHFFFAOYSA-O
XLogP2.67
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-Cyclopropyl-N-[(2s)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 44192904
2-Cyclopropyl-N-[(2r)-1-Oxo-1-(Piperidin-1-Yl)propan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 53385838
2-Cyclopropyl-N-[(2s)-3,3-Dimethylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54673259
2-Cyclopropyl-N-[(2r)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54674990
N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386309
2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-2-((S)-3-cyano-pyrrolidin-1-yl)-1-cyclopropyl-2-oxo-ethyl]-amide
CID 53386418
2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-2-((R)-3-cyano-pyrrolidin-1-yl)-1-cyclopropyl-2-oxo-ethyl]-amide
CID 53386421
Jak-IN-1
CID 54589404
2-cyclopropyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385837
N-[(2R)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385938
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385939
2-cyclopropyl-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53389820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1cc(C2CC2)nc2c(C(=O)NC(C(=O)N3CCC(F)(F)CC3)C(C)(C)C)c[nH]c21.
What is the InChIKey of 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?
The InChIKey is NOKWTXCQWZTOMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29F2N5O2/c1-21(2,3)17(20(31)29-9-7-22(23,24)8-10-29)27-19(30)14-11-25-18-16(14)26-15(12-28(18)4)13-5-6-13/h11-13,17H,5-10H2,1-4H3,(H,27,30)/p+1.
What are the key properties of 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?
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 has a molecular weight of 434.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123159755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).