(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C27H23ClF4N4O6S — CID 166124999

IUPAC(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CS(=O)(=O)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H23ClF4N4O6S/c1-13-12-43(39,40)7-6-26(13,29)17-8-14(28)10-33-23(17)41-15-9-18(24(37)38)36(11-15)22-21-20(34-25(35-22)27(30,31)32)16-4-2-3-5-19(16)42-21/h2-5,8,10,13,15,18H,6-7,9,11-12H2,1H3,(H,37,38)/t13-,15-,18-,26+/m0/s1
InChIKeyLENGYFGIMGEMMF-PPDKHOOJSA-N
MW643.02 g/mol
LogP5.17
Rot. Bonds5

About (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124999) has the molecular formula C27H23ClF4N4O6S and a molecular weight of 643.02 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124999
Molecular FormulaC27H23ClF4N4O6S
Molecular Weight643.02 g/mol
Exact Mass642.10
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CS(=O)(=O)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H23ClF4N4O6S/c1-13-12-43(39,40)7-6-26(13,29)17-8-14(28)10-33-23(17)41-15-9-18(24(37)38)36(11-15)22-21-20(34-25(35-22)27(30,31)32)16-4-2-3-5-19(16)42-21/h2-5,8,10,13,15,18H,6-7,9,11-12H2,1H3,(H,37,38)/t13-,15-,18-,26+/m0/s1
InChIKeyLENGYFGIMGEMMF-PPDKHOOJSA-N
XLogP5.17
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124999) is (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H]1CS(=O)(=O)CC[C@]1(F)c1cc(Cl)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-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is LENGYFGIMGEMMF-PPDKHOOJSA-N. The full InChI is InChI=1S/C27H23ClF4N4O6S/c1-13-12-43(39,40)7-6-26(13,29)17-8-14(28)10-33-23(17)41-15-9-18(24(37)38)36(11-15)22-21-20(34-25(35-22)27(30,31)32)16-4-2-3-5-19(16)42-21/h2-5,8,10,13,15,18H,6-7,9,11-12H2,1H3,(H,37,38)/t13-,15-,18-,26+/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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 643.02 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-[(3R,4R)-4-fluoro-3-methyl-1,1-dioxothian-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 166124999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).