(2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C28H24ClF3N4O7S — CID 166124883

IUPAC(2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@]2(F)CCS(=O)(=O)C3(COC3)C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H24ClF3N4O7S/c29-14-7-17(28(32)5-6-44(39,40)27(11-28)12-41-13-27)25(33-9-14)42-15-8-18(26(37)38)36(10-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,9,15,18,22H,5-6,8,10-13H2,(H,37,38)/t15-,18-,28-/m0/s1
InChIKeyRCYAPVFUFBNCNB-YIQPMRTKSA-N
MW653.04 g/mol
LogP4.62
Rot. Bonds6

About (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124883) has the molecular formula C28H24ClF3N4O7S and a molecular weight of 653.04 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124883
Molecular FormulaC28H24ClF3N4O7S
Molecular Weight653.04 g/mol
Exact Mass652.10
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@]2(F)CCS(=O)(=O)C3(COC3)C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12
InChIInChI=1S/C28H24ClF3N4O7S/c29-14-7-17(28(32)5-6-44(39,40)27(11-28)12-41-13-27)25(33-9-14)42-15-8-18(26(37)38)36(10-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,9,15,18,22H,5-6,8,10-13H2,(H,37,38)/t15-,18-,28-/m0/s1
InChIKeyRCYAPVFUFBNCNB-YIQPMRTKSA-N
XLogP4.62
TPSA144.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.04
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124883) is (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2[C@]2(F)CCS(=O)(=O)C3(COC3)C2)CN1c1nc(C(F)F)nc2c1oc1ccccc12.
What is the InChIKey of (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is RCYAPVFUFBNCNB-YIQPMRTKSA-N. The full InChI is InChI=1S/C28H24ClF3N4O7S/c29-14-7-17(28(32)5-6-44(39,40)27(11-28)12-41-13-27)25(33-9-14)42-15-8-18(26(37)38)36(10-15)24-21-20(34-23(35-24)22(30)31)16-3-1-2-4-19(16)43-21/h1-4,7,9,15,18,22H,5-6,8,10-13H2,(H,37,38)/t15-,18-,28-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-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-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 653.04 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-chloro-3-[(8S)-8-fluoro-5,5-dioxo-2-oxa-5λ6-thiaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).