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

C33H33F3N6O7 — CID 166124536

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

(2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124536) has the molecular formula C33H33F3N6O7 and a molecular weight of 682.66 g/mol. Its IUPAC name is (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 166124536
• Molecular Formula: C33H33F3N6O7
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.24
• IUPAC Name: (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)C(=C(C)N)c1cnc(OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1
• InChI: InChI=1S/C33H33F3N6O7/c1-16(37)25(17(2)43)19-10-22(41-8-9-47-32(18(41)3)14-46-15-32)29(38-12-19)48-20-11-23(30(44)45)42(13-20)28-27-26(39-31(40-28)33(34,35)36)21-6-4-5-7-24(21)49-27/h4-7,10,12,18,20,23H,8-9,11,13-15,37H2,1-3H3,(H,44,45)/t18-,20?,23-/m0/s1
• InChIKey: XVXYOTIIZVOZIS-MQIAWJGPSA-N
• XLogP: 4.17
• TPSA: 166.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124536) is (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC(=O)C(=C(C)N)c1cnc(OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c(N2CCOC3(COC3)[C@@H]2C)c1.

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

The InChIKey is XVXYOTIIZVOZIS-MQIAWJGPSA-N. The full InChI is InChI=1S/C33H33F3N6O7/c1-16(37)25(17(2)43)19-10-22(41-8-9-47-32(18(41)3)14-46-15-32)29(38-12-19)48-20-11-23(30(44)45)42(13-20)28-27-26(39-31(40-28)33(34,35)36)21-6-4-5-7-24(21)49-27/h4-7,10,12,18,20,23H,8-9,11,13-15,37H2,1-3H3,(H,44,45)/t18-,20?,23-/m0/s1.

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

(2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 682.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[5-(2-amino-4-oxopent-2-en-3-yl)-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).