[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H26F2N7O3- — CID 162051401

IUPAC[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.[NH-][C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1
InChIInChI=1S/C12H11N5O2.C10H15F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8,13H,1-6H2/q;-1/t;8-/m.1/s1
InChIKeyYYPBBRLIVNRJHB-NIFFTEIASA-N
MW474.49 g/mol
LogP3.61
Rot. Bonds5

About [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 162051401) has the molecular formula C22H26F2N7O3- and a molecular weight of 474.49 g/mol. Its IUPAC name is [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID162051401
Molecular FormulaC22H26F2N7O3-
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.[NH-][C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1
InChIInChI=1S/C12H11N5O2.C10H15F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8,13H,1-6H2/q;-1/t;8-/m.1/s1
InChIKeyYYPBBRLIVNRJHB-NIFFTEIASA-N
XLogP3.61
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 162051401) is [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.[NH-][C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is YYPBBRLIVNRJHB-NIFFTEIASA-N. The full InChI is InChI=1S/C12H11N5O2.C10H15F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8,13H,1-6H2/q;-1/t;8-/m.1/s1.
What are the key properties of [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
[(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 474.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropyl-2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]azanide;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 162051401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).