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

C36H42F4N10O2 — CID 159398057

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

1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 159398057) has the molecular formula C36H42F4N10O2 and a molecular weight of 722.79 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159398057
• Molecular Formula: C36H42F4N10O2
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.34
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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]4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/2C18H21F2N5O/c2*1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h2*3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13+;10-,11+,13-/m00/s1
• InChIKey: LMZGIGLOJDKZTM-QCDIWNLNSA-N
• XLogP: 6.12
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 159398057) is 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-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]4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C.

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

The InChIKey is LMZGIGLOJDKZTM-QCDIWNLNSA-N. The full InChI is InChI=1S/2C18H21F2N5O/c2*1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h2*3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13+;10-,11+,13-/m00/s1.

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

1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 722.79 g/mol, XLogP of 6.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159398057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).