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

C30H27F3N4O6S — CID 166124912

IUPAC(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1
InChIInChI=1S/C30H27F3N4O6S/c1-4-16-11-19(30(33)9-10-44(40,41)29(2,3)15-30)27(34-13-16)42-17-12-20(28(38)39)37(14-17)26-23-22(35-25(36-26)24(31)32)18-7-5-6-8-21(18)43-23/h1,5-8,11,13,17,20,24H,9-10,12,14-15H2,2-3H3,(H,38,39)/t17-,20-,30-/m0/s1
InChIKeyGTKQLQIYDGQYQD-FSKXATTISA-N
MW628.63 g/mol
LogP4.95
Rot. Bonds6

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

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 166124912) has the molecular formula C30H27F3N4O6S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID166124912
Molecular FormulaC30H27F3N4O6S
Molecular Weight628.63 g/mol
Exact Mass628.16
IUPAC Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1
InChIInChI=1S/C30H27F3N4O6S/c1-4-16-11-19(30(33)9-10-44(40,41)29(2,3)15-30)27(34-13-16)42-17-12-20(28(38)39)37(14-17)26-23-22(35-25(36-26)24(31)32)18-7-5-6-8-21(18)43-23/h1,5-8,11,13,17,20,24H,9-10,12,14-15H2,2-3H3,(H,38,39)/t17-,20-,30-/m0/s1
InChIKeyGTKQLQIYDGQYQD-FSKXATTISA-N
XLogP4.95
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 166124912) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is C#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCS(=O)(=O)C(C)(C)C2)c1.
What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is GTKQLQIYDGQYQD-FSKXATTISA-N. The full InChI is InChI=1S/C30H27F3N4O6S/c1-4-16-11-19(30(33)9-10-44(40,41)29(2,3)15-30)27(34-13-16)42-17-12-20(28(38)39)37(14-17)26-23-22(35-25(36-26)24(31)32)18-7-5-6-8-21(18)43-23/h1,5-8,11,13,17,20,24H,9-10,12,14-15H2,2-3H3,(H,38,39)/t17-,20-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 628.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4S)-4-fluoro-2,2-dimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).