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

C22H27FN8O2 — CID 142615196

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

1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615196) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615196
• Molecular Formula: C22H27FN8O2
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cnn(C4CCNCC4)c3)nc3[nH]ccc23)C1
• InChI: InChI=1S/C22H27FN8O2/c1-2-19(32)30-10-6-17(23)18(13-30)33-21-16-5-9-25-20(16)28-22(29-21)27-14-11-26-31(12-14)15-3-7-24-8-4-15/h2,5,9,11-12,15,17-18,24H,1,3-4,6-8,10,13H2,(H2,25,27,28,29)/t17-,18+/m1/s1
• InChIKey: QFQRXEOQBMETNG-MSOLQXFVSA-N
• XLogP: 2.33
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 142615196) is 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cnn(C4CCNCC4)c3)nc3[nH]ccc23)C1.

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

The InChIKey is QFQRXEOQBMETNG-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-2-19(32)30-10-6-17(23)18(13-30)33-21-16-5-9-25-20(16)28-22(29-21)27-14-11-26-31(12-14)15-3-7-24-8-4-15/h2,5,9,11-12,15,17-18,24H,1,3-4,6-8,10,13H2,(H2,25,27,28,29)/t17-,18+/m1/s1.

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

1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 454.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-fluoro-3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).