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

C31H29F3N4O6S — CID 166124917

IUPAC(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)CC(C)(C)S(=O)(=O)C[C@@H]2C)c1
InChIInChI=1S/C31H29F3N4O6S/c1-5-17-10-20(31(34)15-30(3,4)45(41,42)14-16(31)2)28(35-12-17)43-18-11-21(29(39)40)38(13-18)27-24-23(36-26(37-27)25(32)33)19-8-6-7-9-22(19)44-24/h1,6-10,12,16,18,21,25H,11,13-15H2,2-4H3,(H,39,40)/t16-,18-,21-,31+/m0/s1
InChIKeyFGMKSHZGNWXOJA-IDDVCLSOSA-N
MW642.66 g/mol
LogP5.20
Rot. Bonds6

About (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 166124917) has the molecular formula C31H29F3N4O6S and a molecular weight of 642.66 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID166124917
Molecular FormulaC31H29F3N4O6S
Molecular Weight642.66 g/mol
Exact Mass642.18
IUPAC Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)CC(C)(C)S(=O)(=O)C[C@@H]2C)c1
InChIInChI=1S/C31H29F3N4O6S/c1-5-17-10-20(31(34)15-30(3,4)45(41,42)14-16(31)2)28(35-12-17)43-18-11-21(29(39)40)38(13-18)27-24-23(36-26(37-27)25(32)33)19-8-6-7-9-22(19)44-24/h1,6-10,12,16,18,21,25H,11,13-15H2,2-4H3,(H,39,40)/t16-,18-,21-,31+/m0/s1
InChIKeyFGMKSHZGNWXOJA-IDDVCLSOSA-N
XLogP5.20
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.20
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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 166124917) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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)CC(C)(C)S(=O)(=O)C[C@@H]2C)c1.
What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[5-ethynyl-3-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is FGMKSHZGNWXOJA-IDDVCLSOSA-N. The full InChI is InChI=1S/C31H29F3N4O6S/c1-5-17-10-20(31(34)15-30(3,4)45(41,42)14-16(31)2)28(35-12-17)43-18-11-21(29(39)40)38(13-18)27-24-23(36-26(37-27)25(32)33)19-8-6-7-9-22(19)44-24/h1,6-10,12,16,18,21,25H,11,13-15H2,2-4H3,(H,39,40)/t16-,18-,21-,31+/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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of 5.20, 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-[(4R,5R)-4-fluoro-2,2,5-trimethyl-1,1-dioxothian-4-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).