1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C20H22FN5O — CID 67201577

IUPAC1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccnc(N4CCC(F)C4)c3)nc12
InChIInChI=1S/C20H22FN5O/c1-20(2,3)18(27)14-9-23-19-17(14)25-15(10-24-19)12-4-6-22-16(8-12)26-7-5-13(21)11-26/h4,6,8-10,13H,5,7,11H2,1-3H3,(H,23,24)
InChIKeyVTUSCINSHIQJIF-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.80
Rot. Bonds3

About 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 67201577) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID67201577
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccnc(N4CCC(F)C4)c3)nc12
InChIInChI=1S/C20H22FN5O/c1-20(2,3)18(27)14-9-23-19-17(14)25-15(10-24-19)12-4-6-22-16(8-12)26-7-5-13(21)11-26/h4,6,8-10,13H,5,7,11H2,1-3H3,(H,23,24)
InChIKeyVTUSCINSHIQJIF-UHFFFAOYSA-N
XLogP3.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 67201577) is 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccnc(N4CCC(F)C4)c3)nc12.
What is the InChIKey of 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VTUSCINSHIQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-20(2,3)18(27)14-9-23-19-17(14)25-15(10-24-19)12-4-6-22-16(8-12)26-7-5-13(21)11-26/h4,6,8-10,13H,5,7,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 367.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-fluoropyrrolidin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67201577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).