1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

C19H19FN6O — CID 118115972

IUPAC1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4ccc(F)nc4)c3n2)CC1
InChIInChI=1S/C19H19FN6O/c1-2-17(27)26-7-5-13(6-8-26)24-16-11-23-19-18(25-16)14(10-22-19)12-3-4-15(20)21-9-12/h2-4,9-11,13H,1,5-8H2,(H,22,23)(H,24,25)
InChIKeyDQKOBVVYPYRWCQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.75
Rot. Bonds4

About 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115972) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118115972
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4ccc(F)nc4)c3n2)CC1
InChIInChI=1S/C19H19FN6O/c1-2-17(27)26-7-5-13(6-8-26)24-16-11-23-19-18(25-16)14(10-22-19)12-3-4-15(20)21-9-12/h2-4,9-11,13H,1,5-8H2,(H,22,23)(H,24,25)
InChIKeyDQKOBVVYPYRWCQ-UHFFFAOYSA-N
XLogP2.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118115972) is 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4ccc(F)nc4)c3n2)CC1.
What is the InChIKey of 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DQKOBVVYPYRWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-2-17(27)26-7-5-13(6-8-26)24-16-11-23-19-18(25-16)14(10-22-19)12-3-4-15(20)21-9-12/h2-4,9-11,13H,1,5-8H2,(H,22,23)(H,24,25).
What are the key properties of 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(6-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).