(2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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

C36H35F3N6O6 — CID 166124842

IUPAC(2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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
SMILESC[C@@H]1N(c2cc(-c3cccc(N(C)C)c3)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C36H35F3N6O6/c1-20-35(18-48-19-35)49-12-11-44(20)26-14-22(21-7-6-8-23(13-21)43(2)3)16-40-32(26)50-24-15-27(33(46)47)45(17-24)31-30-29(41-34(42-31)36(37,38)39)25-9-4-5-10-28(25)51-30/h4-10,13-14,16,20,24,27H,11-12,15,17-19H2,1-3H3,(H,46,47)/t20-,24-,27-/m0/s1
InChIKeyLBIXJWWUEPVEHN-PPNCUWOSSA-N
MW704.71 g/mol
LogP5.63
Rot. Bonds7

About (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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 166124842) has the molecular formula C36H35F3N6O6 and a molecular weight of 704.71 g/mol. Its IUPAC name is (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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 CID166124842
Molecular FormulaC36H35F3N6O6
Molecular Weight704.71 g/mol
Exact Mass704.26
IUPAC Name(2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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
SMILESC[C@@H]1N(c2cc(-c3cccc(N(C)C)c3)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C36H35F3N6O6/c1-20-35(18-48-19-35)49-12-11-44(20)26-14-22(21-7-6-8-23(13-21)43(2)3)16-40-32(26)50-24-15-27(33(46)47)45(17-24)31-30-29(41-34(42-31)36(37,38)39)25-9-4-5-10-28(25)51-30/h4-10,13-14,16,20,24,27H,11-12,15,17-19H2,1-3H3,(H,46,47)/t20-,24-,27-/m0/s1
InChIKeyLBIXJWWUEPVEHN-PPNCUWOSSA-N
XLogP5.63
TPSA126.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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 166124842) is (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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(-c3cccc(N(C)C)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-[3-(dimethylamino)phenyl]-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 LBIXJWWUEPVEHN-PPNCUWOSSA-N. The full InChI is InChI=1S/C36H35F3N6O6/c1-20-35(18-48-19-35)49-12-11-44(20)26-14-22(21-7-6-8-23(13-21)43(2)3)16-40-32(26)50-24-15-27(33(46)47)45(17-24)31-30-29(41-34(42-31)36(37,38)39)25-9-4-5-10-28(25)51-30/h4-10,13-14,16,20,24,27H,11-12,15,17-19H2,1-3H3,(H,46,47)/t20-,24-,27-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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-[3-(dimethylamino)phenyl]-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 704.71 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-[3-(dimethylamino)phenyl]-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 166124842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).