(2S,4S)-4-[[5-(3-fluoro-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

C31H26F4N6O5 — CID 166124866

IUPAC(2S,4S)-4-[[5-(3-fluoro-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
SMILESC[C@H]1COCCN1c1cc(-c2ccncc2F)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C31H26F4N6O5/c1-16-15-44-9-8-40(16)22-10-17(19-6-7-36-13-21(19)32)12-37-28(22)45-18-11-23(29(42)43)41(14-18)27-26-25(38-30(39-27)31(33,34)35)20-4-2-3-5-24(20)46-26/h2-7,10,12-13,16,18,23H,8-9,11,14-15H2,1H3,(H,42,43)/t16-,18-,23-/m0/s1
InChIKeyIUAGPYNFGDDKEH-CEXJFXJFSA-N
MW638.58 g/mol
LogP5.33
Rot. Bonds6

About (2S,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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 166124866) has the molecular formula C31H26F4N6O5 and a molecular weight of 638.58 g/mol. Its IUPAC name is (2S,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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 CID166124866
Molecular FormulaC31H26F4N6O5
Molecular Weight638.58 g/mol
Exact Mass638.19
IUPAC Name(2S,4S)-4-[[5-(3-fluoro-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
SMILESC[C@H]1COCCN1c1cc(-c2ccncc2F)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C31H26F4N6O5/c1-16-15-44-9-8-40(16)22-10-17(19-6-7-36-13-21(19)32)12-37-28(22)45-18-11-23(29(42)43)41(14-18)27-26-25(38-30(39-27)31(33,34)35)20-4-2-3-5-24(20)46-26/h2-7,10,12-13,16,18,23H,8-9,11,14-15H2,1H3,(H,42,43)/t16-,18-,23-/m0/s1
InChIKeyIUAGPYNFGDDKEH-CEXJFXJFSA-N
XLogP5.33
TPSA126.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[[5-(3-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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 166124866) is (2S,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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(-c2ccncc2F)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-4-[[5-(3-fluoro-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 IUAGPYNFGDDKEH-CEXJFXJFSA-N. The full InChI is InChI=1S/C31H26F4N6O5/c1-16-15-44-9-8-40(16)22-10-17(19-6-7-36-13-21(19)32)12-37-28(22)45-18-11-23(29(42)43)41(14-18)27-26-25(38-30(39-27)31(33,34)35)20-4-2-3-5-24(20)46-26/h2-7,10,12-13,16,18,23H,8-9,11,14-15H2,1H3,(H,42,43)/t16-,18-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-(3-fluoro-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,4S)-4-[[5-(3-fluoro-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 638.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-(3-fluoro-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 166124866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).