(2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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

C34H32F3N7O6 — CID 166564408

About (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 166564408) has the molecular formula C34H32F3N7O6 and a molecular weight of 691.67 g/mol. Its IUPAC name is (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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: 166564408
• Molecular Formula: C34H32F3N7O6
• Molecular Weight: 691.67 g/mol
• Exact Mass: 691.24
• IUPAC Name: (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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: C[C@@H]1N(c2cc(-c3cnn(C4CC4)c3)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
• InChI: InChI=1S/C34H32F3N7O6/c1-18-33(16-47-17-33)48-9-8-42(18)24-10-19(20-13-39-44(14-20)21-6-7-21)12-38-30(24)49-22-11-25(31(45)46)43(15-22)29-28-27(40-32(41-29)34(35,36)37)23-4-2-3-5-26(23)50-28/h2-5,10,12-14,18,21-22,25H,6-9,11,15-17H2,1H3,(H,45,46)/t18-,22-,25-/m0/s1
• InChIKey: HIBXSBQVGVAARB-PZGSVQSZSA-N
• XLogP: 5.09
• TPSA: 141.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 166564408) is (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 C[C@@H]1N(c2cc(-c3cnn(C4CC4)c3)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.

What is the InChIKey of (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 HIBXSBQVGVAARB-PZGSVQSZSA-N. The full InChI is InChI=1S/C34H32F3N7O6/c1-18-33(16-47-17-33)48-9-8-42(18)24-10-19(20-13-39-44(14-20)21-6-7-21)12-38-30(24)49-22-11-25(31(45)46)43(15-22)29-28-27(40-32(41-29)34(35,36)37)23-4-2-3-5-26(23)50-28/h2-5,10,12-14,18,21-22,25H,6-9,11,15-17H2,1H3,(H,45,46)/t18-,22-,25-/m0/s1.

What are the key properties of (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 691.67 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[5-(1-cyclopropylpyrazol-4-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 166564408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).