(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C35H32F2N6O7 — CID 176860592

About (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 176860592) has the molecular formula C35H32F2N6O7 and a molecular weight of 686.67 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 176860592
• Molecular Formula: C35H32F2N6O7
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.23
• IUPAC Name: (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• SMILES: CCc1nocc1C#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
• InChI: InChI=1S/C35H32F2N6O7/c1-3-24-21(16-48-41-24)9-8-20-12-25(42-10-11-47-35(19(42)2)17-46-18-35)33(38-14-20)49-22-13-26(34(44)45)43(15-22)32-29-28(39-31(40-32)30(36)37)23-6-4-5-7-27(23)50-29/h4-7,12,14,16,19,22,26,30H,3,10-11,13,15,17-18H2,1-2H3,(H,44,45)/t19-,22-,26-/m0/s1
• InChIKey: UMQSHZXXBXFQHU-NHZRIVAWSA-N
• XLogP: 4.76
• TPSA: 149.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 176860592) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is CCc1nocc1C#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1.

What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is UMQSHZXXBXFQHU-NHZRIVAWSA-N. The full InChI is InChI=1S/C35H32F2N6O7/c1-3-24-21(16-48-41-24)9-8-20-12-25(42-10-11-47-35(19(42)2)17-46-18-35)33(38-14-20)49-22-13-26(34(44)45)43(15-22)32-29-28(39-31(40-32)30(36)37)23-6-4-5-7-27(23)50-29/h4-7,12,14,16,19,22,26,30H,3,10-11,13,15,17-18H2,1-2H3,(H,44,45)/t19-,22-,26-/m0/s1.

What are the key properties of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 686.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(3-ethyl-1,2-oxazol-4-yl)ethynyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176860592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).