1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one

C98H124F7N25O5 — CID 167677228

About 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one

1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 167677228) has the molecular formula C98H124F7N25O5 and a molecular weight of 1865.23 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 167677228
• Molecular Formula: C98H124F7N25O5
• Molecular Weight: 1865.23 g/mol
• Exact Mass: 1864.01
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one
• SMILES: C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(C)F)c23)CC[C@@H]1C.C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CC[C@@H]1C.C=C(C)C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4[C@H](C)C4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4[C@@H](C)C4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/3C20H26FN5O.2C19H23F2N5O/c1-11(2)19(27)26-9-13(6-5-12(26)3)25-18-16-14(15-7-20(15,4)21)8-22-17(16)23-10-24-18;2*1-4-5-16(27)26-10-13(7-6-12(26)2)25-19-17-14(15-8-20(15,3)21)9-22-18(17)23-11-24-19;2*1-4-14(27)26-8-12(6-5-10(26)2)25-18-15-13(16-11(3)19(16,20)21)7-22-17(15)23-9-24-18/h8,10,12-13,15H,1,5-7,9H2,2-4H3,(H2,22,23,24,25);2*4-5,9,11-13,15H,6-8,10H2,1-3H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/b;2*5-4+;;/t2*12-,13+,15+,20?;12-,13+,15-,20?;10-,11+,12+,16+;10-,11-,12+,16-/m00000/s1
• InChIKey: UZLIIRPBDJMMBK-AMIZYPIKSA-N
• XLogP: 17.23
• TPSA: 369.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1865.23
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one (CID 167677228) is 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one is C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(C)F)c23)CC[C@@H]1C.C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CC[C@@H]1C.C=C(C)C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4[C@H](C)C4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4[C@@H](C)C4(F)F)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one?

The InChIKey is UZLIIRPBDJMMBK-AMIZYPIKSA-N. The full InChI is InChI=1S/3C20H26FN5O.2C19H23F2N5O/c1-11(2)19(27)26-9-13(6-5-12(26)3)25-18-16-14(15-7-20(15,4)21)8-22-17(16)23-10-24-18;2*1-4-5-16(27)26-10-13(7-6-12(26)2)25-19-17-14(15-8-20(15,3)21)9-22-18(17)23-11-24-19;2*1-4-14(27)26-8-12(6-5-10(26)2)25-18-15-13(16-11(3)19(16,20)21)7-22-17(15)23-9-24-18/h8,10,12-13,15H,1,5-7,9H2,2-4H3,(H2,22,23,24,25);2*4-5,9,11-13,15H,6-8,10H2,1-3H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/b;2*5-4+;;/t2*12-,13+,15+,20?;12-,13+,15-,20?;10-,11+,12+,16+;10-,11-,12+,16-/m00000/s1.

What are the key properties of 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one?

1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 1865.23 g/mol, XLogP of 17.23, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-[(1R,3R)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 167677228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).