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

C59H74F5N15O3 — CID 158737764

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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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 158737764) has the molecular formula C59H74F5N15O3 and a molecular weight of 1136.33 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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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: 158737764
• Molecular Formula: C59H74F5N15O3
• Molecular Weight: 1136.33 g/mol
• Exact Mass: 1135.60
• 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;1-[(2S,5R)-5-[[5-[(1R)-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([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.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.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;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);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t12-,13+,17+,21?;10-,11+,12+,16+;10-,11-,12+,16-/m000/s1
• InChIKey: ILWXRGOSVRXVCJ-QRAYVGHLSA-N
• XLogP: 10.39
• TPSA: 221.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.33
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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 158737764) 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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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([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.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;1-[(2S,5R)-5-[[5-[(1R)-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 ILWXRGOSVRXVCJ-QRAYVGHLSA-N. The full InChI is InChI=1S/C21H28FN5O.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;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);2*4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t12-,13+,17+,21?;10-,11+,12+,16+;10-,11-,12+,16-/m000/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;1-[(2S,5R)-5-[[5-[(1R)-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-[(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;1-[(2S,5R)-5-[[5-[(1R)-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 1136.33 g/mol, XLogP of 10.39, 12 rotatable bonds, 6 hydrogen bond donors, and 12 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;1-[(2S,5R)-5-[[5-[(1R)-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 158737764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).