(4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol

C33H43F2N5O5 — CID 178002477

About (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol

(4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol (PubChem CID 178002477) has the molecular formula C33H43F2N5O5 and a molecular weight of 627.73 g/mol. Its IUPAC name is (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol.

Molecular Properties

• Compound Name: (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol
• PubChem CID: 178002477
• Molecular Formula: C33H43F2N5O5
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.32
• IUPAC Name: (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol
• SMILES: C#CO.C/C=c1/nc(O[C@H]2CCN(c3nc(C(F)F)nc4c3oc3ccccc34)C2)n([C@@H]2CCOCC2O)/c1=C/C.CC.CC
• InChI: InChI=1S/C27H29F2N5O4.C2H2O.2C2H6/c1-3-17-18(4-2)34(19-10-12-36-14-20(19)35)27(30-17)37-15-9-11-33(13-15)26-23-22(31-25(32-26)24(28)29)16-7-5-6-8-21(16)38-23;1-2-3;2*1-2/h3-8,15,19-20,24,35H,9-14H2,1-2H3;1,3H;2*1-2H3/b17-3+,18-4+;;;/t15-,19+,20?;;;/m0.../s1
• InChIKey: CPEIPVGSVSNUFS-HVQAQPQHSA-N
• XLogP: 5.09
• TPSA: 118.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol?

The IUPAC name of (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol (CID 178002477) is (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol.

What is the SMILES notation for (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol?

The canonical SMILES for (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol is C#CO.C/C=c1/nc(O[C@H]2CCN(c3nc(C(F)F)nc4c3oc3ccccc34)C2)n([C@@H]2CCOCC2O)/c1=C/C.CC.CC.

What is the InChIKey of (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol?

The InChIKey is CPEIPVGSVSNUFS-HVQAQPQHSA-N. The full InChI is InChI=1S/C27H29F2N5O4.C2H2O.2C2H6/c1-3-17-18(4-2)34(19-10-12-36-14-20(19)35)27(30-17)37-15-9-11-33(13-15)26-23-22(31-25(32-26)24(28)29)16-7-5-6-8-21(16)38-23;1-2-3;2*1-2/h3-8,15,19-20,24,35H,9-14H2,1-2H3;1,3H;2*1-2H3/b17-3+,18-4+;;;/t15-,19+,20?;;;/m0.../s1.

What are the key properties of (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol?

(4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol has a molecular weight of 627.73 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4E,5E)-2-[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-4,5-di(ethylidene)imidazol-1-yl]oxan-3-ol;ethane;ethynol is sourced from PubChem (CID 178002477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).