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

C34H30F2N6O7 — CID 176860599

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

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 176860599) has the molecular formula C34H30F2N6O7 and a molecular weight of 672.65 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 176860599
• Molecular Formula: C34H30F2N6O7
• Molecular Weight: 672.65 g/mol
• Exact Mass: 672.21
• IUPAC Name: (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ocnc1C#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/C34H30F2N6O7/c1-18-23(38-17-46-18)8-7-20-11-24(41-9-10-47-34(19(41)2)15-45-16-34)32(37-13-20)48-21-12-25(33(43)44)42(14-21)31-28-27(39-30(40-31)29(35)36)22-5-3-4-6-26(22)49-28/h3-6,11,13,17,19,21,25,29H,9-10,12,14-16H2,1-2H3,(H,43,44)/t19-,21-,25-/m0/s1
• InChIKey: SGRRXKVTDUKYGY-OWHZGTRUSA-N
• XLogP: 4.51
• TPSA: 149.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	4.51
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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 176860599) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is Cc1ocnc1C#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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is SGRRXKVTDUKYGY-OWHZGTRUSA-N. The full InChI is InChI=1S/C34H30F2N6O7/c1-18-23(38-17-46-18)8-7-20-11-24(41-9-10-47-34(19(41)2)15-45-16-34)32(37-13-20)48-21-12-25(33(43)44)42(14-21)31-28-27(39-30(40-31)29(35)36)22-5-3-4-6-26(22)49-28/h3-6,11,13,17,19,21,25,29H,9-10,12,14-16H2,1-2H3,(H,43,44)/t19-,21-,25-/m0/s1.

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

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 672.65 g/mol, XLogP of 4.51, 6 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-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-[2-(5-methyl-1,3-oxazol-4-yl)ethynyl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).