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

C28H25ClF4N4O6S — CID 166125014

IUPAC(2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@](F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCS1(=O)=O
InChIInChI=1S/C28H25ClF4N4O6S/c1-26(2)13-27(30,7-8-44(26,40)41)17-9-14(29)11-34-23(17)42-15-10-18(24(38)39)37(12-15)22-21-20(35-25(36-22)28(31,32)33)16-5-3-4-6-19(16)43-21/h3-6,9,11,15,18H,7-8,10,12-13H2,1-2H3,(H,38,39)/t15-,18-,27-/m0/s1
InChIKeyIKANGYNRJBFXAU-AQZOLHLPSA-N
MW657.04 g/mol
LogP5.71
Rot. Bonds5

About (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-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 166125014) has the molecular formula C28H25ClF4N4O6S and a molecular weight of 657.04 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166125014
Molecular FormulaC28H25ClF4N4O6S
Molecular Weight657.04 g/mol
Exact Mass656.11
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@](F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCS1(=O)=O
InChIInChI=1S/C28H25ClF4N4O6S/c1-26(2)13-27(30,7-8-44(26,40)41)17-9-14(29)11-34-23(17)42-15-10-18(24(38)39)37(12-15)22-21-20(35-25(36-22)28(31,32)33)16-5-3-4-6-19(16)43-21/h3-6,9,11,15,18H,7-8,10,12-13H2,1-2H3,(H,38,39)/t15-,18-,27-/m0/s1
InChIKeyIKANGYNRJBFXAU-AQZOLHLPSA-N
XLogP5.71
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166125014) is (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC1(C)C[C@](F)(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)CCS1(=O)=O.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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 IKANGYNRJBFXAU-AQZOLHLPSA-N. The full InChI is InChI=1S/C28H25ClF4N4O6S/c1-26(2)13-27(30,7-8-44(26,40)41)17-9-14(29)11-34-23(17)42-15-10-18(24(38)39)37(12-15)22-21-20(35-25(36-22)28(31,32)33)16-5-3-4-6-19(16)43-21/h3-6,9,11,15,18H,7-8,10,12-13H2,1-2H3,(H,38,39)/t15-,18-,27-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(4S)-4-fluoro-2,2-dimethyl-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-[(4S)-4-fluoro-2,2-dimethyl-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 657.04 g/mol, XLogP of 5.71, 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-[(4S)-4-fluoro-2,2-dimethyl-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 166125014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).