4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one

C13H14F3N3O — CID 149455743

IUPAC4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one
SMILESCC(C)c1cnc2[nH]cc(C(=O)CCC(F)(F)F)c2n1
InChIInChI=1S/C13H14F3N3O/c1-7(2)9-6-18-12-11(19-9)8(5-17-12)10(20)3-4-13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyYYMZSNXFJMVERW-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.61
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one

4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one (PubChem CID 149455743) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one
PubChem CID149455743
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one
SMILESCC(C)c1cnc2[nH]cc(C(=O)CCC(F)(F)F)c2n1
InChIInChI=1S/C13H14F3N3O/c1-7(2)9-6-18-12-11(19-9)8(5-17-12)10(20)3-4-13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyYYMZSNXFJMVERW-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclopropyl-N-[(2s)-3,3-Dimethylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 54673259
2-Cyclopropyl-N-isopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54672927
2-cyclopropyl-N-(1-cyclopropylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673255
N-[(2S)-butan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673258
2-cyclopropyl-N-[(2S)-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673422
N-[(1S)-1-cyclohexylethyl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 54673425
2-piperidin-4-yl-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 71580615
N-tert-butyl-2-(2-fluoro-4-methylphenylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295444
1-(2-{[(5-fluoro-1H-benzimidazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
CID 72885576
1H-imidazo[4,5-b]pyridin-6-yl-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 164633258
2-cyclopropyl-N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385940
2-cyclopropyl-N-[1-oxo-1-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385986

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one (CID 149455743) is 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one is CC(C)c1cnc2[nH]cc(C(=O)CCC(F)(F)F)c2n1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one?
The InChIKey is YYMZSNXFJMVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7(2)9-6-18-12-11(19-9)8(5-17-12)10(20)3-4-13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one?
4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one has a molecular weight of 285.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one is sourced from PubChem (CID 149455743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).