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

C29H24F4N4O5 — CID 166124922

IUPAC(2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCOC[C@@H]2C)c1
InChIInChI=1S/C29H24F4N4O5/c1-3-16-10-19(28(30)8-9-40-14-15(28)2)25(34-12-16)41-17-11-20(26(38)39)37(13-17)24-23-22(35-27(36-24)29(31,32)33)18-6-4-5-7-21(18)42-23/h1,4-7,10,12,15,17,20H,8-9,11,13-14H2,2H3,(H,38,39)/t15-,17-,20-,28-/m0/s1
InChIKeyYHUVFUWNKRNXRM-XJZZZOIRSA-N
MW584.53 g/mol
LogP5.10
Rot. Bonds5

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

(2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124922) has the molecular formula C29H24F4N4O5 and a molecular weight of 584.53 g/mol. Its IUPAC name is (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124922
Molecular FormulaC29H24F4N4O5
Molecular Weight584.53 g/mol
Exact Mass584.17
IUPAC Name(2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCOC[C@@H]2C)c1
InChIInChI=1S/C29H24F4N4O5/c1-3-16-10-19(28(30)8-9-40-14-15(28)2)25(34-12-16)41-17-11-20(26(38)39)37(13-17)24-23-22(35-27(36-24)29(31,32)33)18-6-4-5-7-21(18)42-23/h1,4-7,10,12,15,17,20H,8-9,11,13-14H2,2H3,(H,38,39)/t15-,17-,20-,28-/m0/s1
InChIKeyYHUVFUWNKRNXRM-XJZZZOIRSA-N
XLogP5.10
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[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-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124922) is (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C#Cc1cnc(O[C@H]2C[C@@H](C(=O)O)N(c3nc(C(F)(F)F)nc4c3oc3ccccc34)C2)c([C@]2(F)CCOC[C@@H]2C)c1.
What is the InChIKey of (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YHUVFUWNKRNXRM-XJZZZOIRSA-N. The full InChI is InChI=1S/C29H24F4N4O5/c1-3-16-10-19(28(30)8-9-40-14-15(28)2)25(34-12-16)41-17-11-20(26(38)39)37(13-17)24-23-22(35-27(36-24)29(31,32)33)18-6-4-5-7-21(18)42-23/h1,4-7,10,12,15,17,20H,8-9,11,13-14H2,2H3,(H,38,39)/t15-,17-,20-,28-/m0/s1.
What are the key properties of (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 584.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[5-ethynyl-3-[(3S,4S)-4-fluoro-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).