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

C27H24ClF3N4O6S — CID 166124882

IUPAC(2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H24ClF3N4O6S/c1-13-12-42(38,39)7-6-27(13,31)17-8-14(28)10-32-25(17)40-15-9-18(26(36)37)35(11-15)24-21-20(33-23(34-24)22(29)30)16-4-2-3-5-19(16)41-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H,36,37)/t13-,15-,18-,27-/m0/s1
InChIKeyQAOBFNWSNRYRCD-KNUINIRQSA-N
MW625.03 g/mol
LogP5.09
Rot. Bonds6

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

(2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124882) has the molecular formula C27H24ClF3N4O6S and a molecular weight of 625.03 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124882
Molecular FormulaC27H24ClF3N4O6S
Molecular Weight625.03 g/mol
Exact Mass624.11
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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)nc3c2oc2ccccc23)C1
InChIInChI=1S/C27H24ClF3N4O6S/c1-13-12-42(38,39)7-6-27(13,31)17-8-14(28)10-32-25(17)40-15-9-18(26(36)37)35(11-15)24-21-20(33-23(34-24)22(29)30)16-4-2-3-5-19(16)41-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H,36,37)/t13-,15-,18-,27-/m0/s1
InChIKeyQAOBFNWSNRYRCD-KNUINIRQSA-N
XLogP5.09
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124882) is (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[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)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QAOBFNWSNRYRCD-KNUINIRQSA-N. The full InChI is InChI=1S/C27H24ClF3N4O6S/c1-13-12-42(38,39)7-6-27(13,31)17-8-14(28)10-32-25(17)40-15-9-18(26(36)37)35(11-15)24-21-20(33-23(34-24)22(29)30)16-4-2-3-5-19(16)41-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H,36,37)/t13-,15-,18-,27-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-chloro-3-[(3R,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 625.03 g/mol, XLogP of 5.09, 6 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,4S)-4-fluoro-3-methyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).