(2S)-4-[[5-(2-amino-3-pyridinyl)-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

C33H30F3N7O6 — CID 166124552

About (2S)-4-[[5-(2-amino-3-pyridinyl)-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-3-pyridinyl)-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 166124552) has the molecular formula C33H30F3N7O6 and a molecular weight of 677.64 g/mol. Its IUPAC name is (2S)-4-[[5-(2-amino-3-pyridinyl)-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-3-pyridinyl)-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: 166124552
• Molecular Formula: C33H30F3N7O6
• Molecular Weight: 677.64 g/mol
• Exact Mass: 677.22
• IUPAC Name: (2S)-4-[[5-(2-amino-3-pyridinyl)-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: C[C@@H]1N(c2cc(-c3cccnc3N)cnc2OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
• InChI: InChI=1S/C33H30F3N7O6/c1-17-32(15-46-16-32)47-10-9-42(17)22-11-18(20-6-4-8-38-27(20)37)13-39-29(22)48-19-12-23(30(44)45)43(14-19)28-26-25(40-31(41-28)33(34,35)36)21-5-2-3-7-24(21)49-26/h2-8,11,13,17,19,23H,9-10,12,14-16H2,1H3,(H2,37,38)(H,44,45)/t17-,19?,23-/m0/s1
• InChIKey: RFJUPJKOGUHCSQ-BSZRCVNOSA-N
• XLogP: 4.54
• TPSA: 162.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-(2-amino-3-pyridinyl)-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-3-pyridinyl)-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 166124552) is (2S)-4-[[5-(2-amino-3-pyridinyl)-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-3-pyridinyl)-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-3-pyridinyl)-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 C[C@@H]1N(c2cc(-c3cccnc3N)cnc2OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.

What is the InChIKey of (2S)-4-[[5-(2-amino-3-pyridinyl)-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 RFJUPJKOGUHCSQ-BSZRCVNOSA-N. The full InChI is InChI=1S/C33H30F3N7O6/c1-17-32(15-46-16-32)47-10-9-42(17)22-11-18(20-6-4-8-38-27(20)37)13-39-29(22)48-19-12-23(30(44)45)43(14-19)28-26-25(40-31(41-28)33(34,35)36)21-5-2-3-7-24(21)49-26/h2-8,11,13,17,19,23H,9-10,12,14-16H2,1H3,(H2,37,38)(H,44,45)/t17-,19?,23-/m0/s1.

What are the key properties of (2S)-4-[[5-(2-amino-3-pyridinyl)-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-3-pyridinyl)-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 677.64 g/mol, XLogP of 4.54, 6 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-3-pyridinyl)-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 166124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).