(2S)-4-[[5-bromo-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

C28H25BrF3N5O6 — CID 166124799

IUPAC(2S)-4-[[5-bromo-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(Br)cnc2OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C28H25BrF3N5O6/c1-14-27(12-40-13-27)41-7-6-36(14)18-8-15(29)10-33-24(18)42-16-9-19(25(38)39)37(11-16)23-22-21(34-26(35-23)28(30,31)32)17-4-2-3-5-20(17)43-22/h2-5,8,10,14,16,19H,6-7,9,11-13H2,1H3,(H,38,39)/t14-,16?,19-/m0/s1
InChIKeyNGAMTTLDOJNLNM-SXUUOERCSA-N
MW664.44 g/mol
LogP4.66
Rot. Bonds5

About (2S)-4-[[5-bromo-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-bromo-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 166124799) has the molecular formula C28H25BrF3N5O6 and a molecular weight of 664.44 g/mol. Its IUPAC name is (2S)-4-[[5-bromo-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-bromo-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 CID166124799
Molecular FormulaC28H25BrF3N5O6
Molecular Weight664.44 g/mol
Exact Mass663.09
IUPAC Name(2S)-4-[[5-bromo-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(Br)cnc2OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
InChIInChI=1S/C28H25BrF3N5O6/c1-14-27(12-40-13-27)41-7-6-36(14)18-8-15(29)10-33-24(18)42-16-9-19(25(38)39)37(11-16)23-22-21(34-26(35-23)28(30,31)32)17-4-2-3-5-20(17)43-22/h2-5,8,10,14,16,19H,6-7,9,11-13H2,1H3,(H,38,39)/t14-,16?,19-/m0/s1
InChIKeyNGAMTTLDOJNLNM-SXUUOERCSA-N
XLogP4.66
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[[5-bromo-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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Launch Full Analysis

Related Compounds

(2S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-prop-1-ynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124665
(2S,4S)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-pyrimidin-5-yl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166564407
(2S)-4-[[5-(2-amino-4-oxopent-2-en-3-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 166124536
(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
(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
(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
(2S,4S)-4-[[5-[5-(methylamino)-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 166124833
(2S,4S)-4-[[5-[2-(dimethylamino)-4-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 166564409
(2S)-1-[2-(1,1-difluoroethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(9R)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 166124513
(2S,4S)-1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[5-ethynyl-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860754
(2S,4S)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 176860840
(4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-[2-(dimethylamino)-4-pyridinyl]-3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 167287881

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-bromo-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-bromo-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 166124799) is (2S)-4-[[5-bromo-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-bromo-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-bromo-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(Br)cnc2OC2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.
What is the InChIKey of (2S)-4-[[5-bromo-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 NGAMTTLDOJNLNM-SXUUOERCSA-N. The full InChI is InChI=1S/C28H25BrF3N5O6/c1-14-27(12-40-13-27)41-7-6-36(14)18-8-15(29)10-33-24(18)42-16-9-19(25(38)39)37(11-16)23-22-21(34-26(35-23)28(30,31)32)17-4-2-3-5-20(17)43-22/h2-5,8,10,14,16,19H,6-7,9,11-13H2,1H3,(H,38,39)/t14-,16?,19-/m0/s1.
What are the key properties of (2S)-4-[[5-bromo-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-bromo-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 664.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[5-bromo-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 166124799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).