(2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C32H27F5N6O5 — CID 166124553

About (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124553) has the molecular formula C32H27F5N6O5 and a molecular weight of 670.60 g/mol. Its IUPAC name is (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-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-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 166124553
• Molecular Formula: C32H27F5N6O5
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.20
• IUPAC Name: (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1COCCN1c1cc(-c2ccnc(C(F)F)c2)cnc1OC1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1
• InChI: InChI=1S/C32H27F5N6O5/c1-16-15-46-9-8-42(16)22-11-18(17-6-7-38-21(10-17)27(33)34)13-39-29(22)47-19-12-23(30(44)45)43(14-19)28-26-25(40-31(41-28)32(35,36)37)20-4-2-3-5-24(20)48-26/h2-7,10-11,13,16,19,23,27H,8-9,12,14-15H2,1H3,(H,44,45)/t16-,19?,23-/m0/s1
• InChIKey: GVPIGENRRXBKST-BBXWKJALSA-N
• XLogP: 6.13
• TPSA: 126.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-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-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124553) is (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-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-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-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-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H]1COCCN1c1cc(-c2ccnc(C(F)F)c2)cnc1OC1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1.

What is the InChIKey of (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is GVPIGENRRXBKST-BBXWKJALSA-N. The full InChI is InChI=1S/C32H27F5N6O5/c1-16-15-46-9-8-42(16)22-11-18(17-6-7-38-21(10-17)27(33)34)13-39-29(22)47-19-12-23(30(44)45)43(14-19)28-26-25(40-31(41-28)32(35,36)37)20-4-2-3-5-24(20)48-26/h2-7,10-11,13,16,19,23,27H,8-9,12,14-15H2,1H3,(H,44,45)/t16-,19?,23-/m0/s1.

What are the key properties of (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

(2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 670.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[5-[2-(difluoromethyl)-4-pyridinyl]-3-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).