1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C79H100F6N20O4 — CID 158118761

About 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 158118761) has the molecular formula C79H100F6N20O4 and a molecular weight of 1507.79 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158118761
• Molecular Formula: C79H100F6N20O4
• Molecular Weight: 1507.79 g/mol
• Exact Mass: 1506.81
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4(C)CC4(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]4C(C)(C)C4(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
• InChI: InChI=1S/C21H28FN5O.C20H26FN5O.2C19H23F2N5O/c1-6-15(28)27-10-13(8-7-12(27)2)26-19-16-14(9-23-18(16)24-11-25-19)17-20(3,4)21(17,5)22;1-5-15(27)26-9-13(7-6-12(26)2)25-18-16-14(19(3)10-20(19,4)21)8-22-17(16)23-11-24-18;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/h6,9,11-13,17H,1,7-8,10H2,2-5H3,(H2,23,24,25,26);5,8,11-13H,1,6-7,9-10H2,2-4H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t12-,13+,17-,21?;12-,13+,19?,20?;10-,11+,12+,16-;10-,11-,12+,16+/m0000/s1
• InChIKey: FRIRAYWTFMTTEY-JJOSYGQQSA-N
• XLogP: 13.72
• TPSA: 295.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.79
LogP ≤ 5	13.72
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,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 158118761) is 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

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

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

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

The InChIKey is FRIRAYWTFMTTEY-JJOSYGQQSA-N. The full InChI is InChI=1S/C21H28FN5O.C20H26FN5O.2C19H23F2N5O/c1-6-15(28)27-10-13(8-7-12(27)2)26-19-16-14(9-23-18(16)24-11-25-19)17-20(3,4)21(17,5)22;1-5-15(27)26-9-13(7-6-12(26)2)25-18-16-14(19(3)10-20(19,4)21)8-22-17(16)23-11-24-18;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/h6,9,11-13,17H,1,7-8,10H2,2-5H3,(H2,23,24,25,26);5,8,11-13H,1,6-7,9-10H2,2-4H3,(H2,22,23,24,25);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t12-,13+,17-,21?;12-,13+,19?,20?;10-,11+,12+,16-;10-,11-,12+,16+/m0000/s1.

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

1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1507.79 g/mol, XLogP of 13.72, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-[(1S,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-[(1R,3S)-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-(2-fluoro-1,2-dimethylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S)-2-fluoro-2,3,3-trimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158118761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).