[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C36H44FN7O6 — CID 171798445

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798445) has the molecular formula C36H44FN7O6 and a molecular weight of 689.79 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 171798445
• Molecular Formula: C36H44FN7O6
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.33
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: C=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(O[C@@H]3CCC(C)(C)N(C(=O)OCc4ccccc4)C3)nc3c(C(C)C)cnn23)C1
• InChI: InChI=1S/C36H44FN7O6/c1-21(2)26-14-38-44-29(39-31-27-18-42(19-28(27)31)34(46)50-25-15-41(16-25)33(45)22(3)37)13-30(40-32(26)44)49-24-11-12-36(4,5)43(17-24)35(47)48-20-23-9-7-6-8-10-23/h6-10,13-14,21,24-25,27-28,31,39H,3,11-12,15-20H2,1-2,4-5H3/t24-,27?,28?,31?/m1/s1
• InChIKey: KGPMUKZZUQHBFA-DEWRAKPYSA-N
• XLogP: 4.98
• TPSA: 130.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798445) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(O[C@@H]3CCC(C)(C)N(C(=O)OCc4ccccc4)C3)nc3c(C(C)C)cnn23)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is KGPMUKZZUQHBFA-DEWRAKPYSA-N. The full InChI is InChI=1S/C36H44FN7O6/c1-21(2)26-14-38-44-29(39-31-27-18-42(19-28(27)31)34(46)50-25-15-41(16-25)33(45)22(3)37)13-30(40-32(26)44)49-24-11-12-36(4,5)43(17-24)35(47)48-20-23-9-7-6-8-10-23/h6-10,13-14,21,24-25,27-28,31,39H,3,11-12,15-20H2,1-2,4-5H3/t24-,27?,28?,31?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171798445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).