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

C95H115F10N25O5 — CID 159047209

About (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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 (PubChem CID 159047209) has the molecular formula C95H115F10N25O5 and a molecular weight of 1877.11 g/mol. Its IUPAC name is (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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.

Molecular Properties

• Compound Name: (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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
• PubChem CID: 159047209
• Molecular Formula: C95H115F10N25O5
• Molecular Weight: 1877.11 g/mol
• Exact Mass: 1875.94
• IUPAC Name: (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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
• SMILES: C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C.C=C(C)C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(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.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/5C19H23F2N5O/c1-10(2)18(27)26-8-12(5-4-11(26)3)25-17-15-13(14-6-19(14,20)21)7-22-16(15)23-9-24-17;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;2*1-3-4-15(27)26-9-12(6-5-11(26)2)25-18-16-13(14-7-19(14,20)21)8-22-17(16)23-10-24-18/h7,9,11-12,14H,1,4-6,8H2,2-3H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25);2*3-4,8,10-12,14H,5-7,9H2,1-2H3,(H2,22,23,24,25)/b;;;2*4-3+/t11-,12+,14+;10-,11+,12+,16+;10-,11-,12+,16-;11-,12+,14?;11-,12+,14+/m00000/s1
• InChIKey: JWUPMKKXCOQNCZ-LXYRJLTGSA-N
• XLogP: 16.95
• 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	1877.11
LogP ≤ 5	16.95
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 (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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?

The IUPAC name of (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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 (CID 159047209) is (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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.

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

The canonical SMILES for (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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 is C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C.C=C(C)C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(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.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 (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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?

The InChIKey is JWUPMKKXCOQNCZ-LXYRJLTGSA-N. The full InChI is InChI=1S/5C19H23F2N5O/c1-10(2)18(27)26-8-12(5-4-11(26)3)25-17-15-13(14-6-19(14,20)21)7-22-16(15)23-9-24-17;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;2*1-3-4-15(27)26-9-12(6-5-11(26)2)25-18-16-13(14-7-19(14,20)21)8-22-17(16)23-10-24-18/h7,9,11-12,14H,1,4-6,8H2,2-3H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25);2*3-4,8,10-12,14H,5-7,9H2,1-2H3,(H2,22,23,24,25)/b;;;2*4-3+/t11-,12+,14+;10-,11+,12+,16+;10-,11-,12+,16-;11-,12+,14?;11-,12+,14+/m00000/s1.

What are the key properties of (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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 has a molecular weight of 1877.11 g/mol, XLogP of 16.95, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;(E)-1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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 is sourced from PubChem (CID 159047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).