1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C19H21F2N7O2 — CID 142615167

About 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 142615167) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615167
• Molecular Formula: C19H21F2N7O2
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(F)c23)C1
• InChI: InChI=1S/C19H21F2N7O2/c1-3-15(29)27-6-5-12(20)14(10-27)30-18-16-13(21)8-22-17(16)25-19(26-18)24-11-7-23-28(4-2)9-11/h3,7-9,12,14H,1,4-6,10H2,2H3,(H2,22,24,25,26)/t12-,14+/m1/s1
• InChIKey: PLFNXUCAGLXHER-OCCSQVGLSA-N
• XLogP: 2.56
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 142615167) is 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cnn(CC)c3)nc3[nH]cc(F)c23)C1.

What is the InChIKey of 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The InChIKey is PLFNXUCAGLXHER-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-3-15(29)27-6-5-12(20)14(10-27)30-18-16-13(21)8-22-17(16)25-19(26-18)24-11-7-23-28(4-2)9-11/h3,7-9,12,14H,1,4-6,10H2,2H3,(H2,22,24,25,26)/t12-,14+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 417.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).