1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

C₈₀H₁₀₀F₈N₂₀O₄ — CID 159612304

About 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 159612304) has the molecular formula C₈₀H₁₀₀F₈N₂₀O₄ and a molecular weight of 1557.80 g/mol. Its IUPAC name is 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159612304
• Molecular Formula: C₈₀H₁₀₀F₈N₂₀O₄
• Molecular Weight: 1557.80 g/mol
• Exact Mass: 1556.81
• IUPAC Name: 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@H]1C(C)C.C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@H]1C(C)C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C(C)C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C(C)C
• InChI: InChI=1S/4C20H25F2N5O/c4*1-4-16(28)27-9-12(5-6-15(27)11(2)3)26-19-17-13(14-7-20(14,21)22)8-23-18(17)24-10-25-19/h4*4,8,10-12,14-15H,1,5-7,9H2,2-3H3,(H2,23,24,25,26)/t2*12-,14+,15-;2*12-,14-,15-/m1010/s1
• InChIKey: MMVUAHDMYIXZNC-IZKQPBEISA-N
• XLogP: 14.78
• TPSA: 295.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.80
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (CID 159612304) is 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@H]1C(C)C.C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@H]1C(C)C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C(C)C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C(C)C.

What is the InChIKey of 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is MMVUAHDMYIXZNC-IZKQPBEISA-N. The full InChI is InChI=1S/4C20H25F2N5O/c4*1-4-16(28)27-9-12(5-6-15(27)11(2)3)26-19-17-13(14-7-20(14,21)22)8-23-18(17)24-10-25-19/h4*4,8,10-12,14-15H,1,5-7,9H2,2-3H3,(H2,23,24,25,26)/t2*12-,14+,15-;2*12-,14-,15-/m1010/s1.

What are the key properties of 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?

1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1557.80 g/mol, XLogP of 14.78, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5S)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one;1-[(2R,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-propan-2-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159612304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159612304 — identifiers, structure, computed properties (public domain)

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