1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H23F2N5O — CID 146343697

About 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146343697) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146343697
• Molecular Formula: C20H23F2N5O
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.19
• IUPAC Name: 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc([C@]45CCC[C@H]4C5(F)F)c23)C1
• InChI: InChI=1S/C20H23F2N5O/c1-2-15(28)27-8-4-5-12(10-27)26-18-16-13(9-23-17(16)24-11-25-18)19-7-3-6-14(19)20(19,21)22/h2,9,11-12,14H,1,3-8,10H2,(H2,23,24,25,26)/t12-,14-,19-/m1/s1
• InChIKey: WFUYEQMFDANTMV-BBEGDGIKSA-N
• XLogP: 3.23
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146343697) is 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc([C@]45CCC[C@H]4C5(F)F)c23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WFUYEQMFDANTMV-BBEGDGIKSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-2-15(28)27-8-4-5-12(10-27)26-18-16-13(9-23-17(16)24-11-25-18)19-7-3-6-14(19)20(19,21)22/h2,9,11-12,14H,1,3-8,10H2,(H2,23,24,25,26)/t12-,14-,19-/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 387.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-[(1S,5R)-6,6-difluoro-1-bicyclo[3.1.0]hexanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).