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

C29H28ClF3N4O6S — CID 166124986

IUPAC(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)C(C)(C)C[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C29H28ClF3N4O6S/c1-14-12-44(40,41)28(2,3)13-29(14,33)18-8-15(30)10-34-26(18)42-16-9-19(27(38)39)37(11-16)25-22-21(35-24(36-25)23(31)32)17-6-4-5-7-20(17)43-22/h4-8,10,14,16,19,23H,9,11-13H2,1-3H3,(H,38,39)/t14-,16-,19-,29+/m0/s1
InChIKeyCYBHULOKFLKZCE-MXYHLVNISA-N
MW653.08 g/mol
LogP5.87
Rot. Bonds6

About (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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 166124986) has the molecular formula C29H28ClF3N4O6S and a molecular weight of 653.08 g/mol. Its IUPAC name is (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124986
Molecular FormulaC29H28ClF3N4O6S
Molecular Weight653.08 g/mol
Exact Mass652.14
IUPAC Name(2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)C(C)(C)C[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C29H28ClF3N4O6S/c1-14-12-44(40,41)28(2,3)13-29(14,33)18-8-15(30)10-34-26(18)42-16-9-19(27(38)39)37(11-16)25-22-21(35-24(36-25)23(31)32)17-6-4-5-7-20(17)43-22/h4-8,10,14,16,19,23H,9,11-13H2,1-3H3,(H,38,39)/t14-,16-,19-,29+/m0/s1
InChIKeyCYBHULOKFLKZCE-MXYHLVNISA-N
XLogP5.87
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124986) is (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)C(C)(C)C[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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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 CYBHULOKFLKZCE-MXYHLVNISA-N. The full InChI is InChI=1S/C29H28ClF3N4O6S/c1-14-12-44(40,41)28(2,3)13-29(14,33)18-8-15(30)10-34-26(18)42-16-9-19(27(38)39)37(11-16)25-22-21(35-24(36-25)23(31)32)17-6-4-5-7-20(17)43-22/h4-8,10,14,16,19,23H,9,11-13H2,1-3H3,(H,38,39)/t14-,16-,19-,29+/m0/s1.
What are the key properties of (2S,4S)-4-[[5-chloro-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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 653.08 g/mol, XLogP of 5.87, 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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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 166124986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).