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

C31H27F4N5O5 — CID 166124909

IUPAC(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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)CCN(C(C)=O)C[C@@H]2C)c1
InChIInChI=1S/C31H27F4N5O5/c1-4-18-11-21(30(32)9-10-39(17(3)41)14-16(30)2)27(36-13-18)44-19-12-22(28(42)43)40(15-19)26-25-24(37-29(38-26)31(33,34)35)20-7-5-6-8-23(20)45-25/h1,5-8,11,13,16,19,22H,9-10,12,14-15H2,2-3H3,(H,42,43)/t16-,19-,22-,30+/m0/s1
InChIKeyZCTAZUGXUSBSEK-CPJLREPCSA-N
MW625.58 g/mol
LogP4.94
Rot. Bonds5

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

(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166124909) has the molecular formula C31H27F4N5O5 and a molecular weight of 625.58 g/mol. Its IUPAC name is (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166124909
Molecular FormulaC31H27F4N5O5
Molecular Weight625.58 g/mol
Exact Mass625.19
IUPAC Name(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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)CCN(C(C)=O)C[C@@H]2C)c1
InChIInChI=1S/C31H27F4N5O5/c1-4-18-11-21(30(32)9-10-39(17(3)41)14-16(30)2)27(36-13-18)44-19-12-22(28(42)43)40(15-19)26-25-24(37-29(38-26)31(33,34)35)20-7-5-6-8-23(20)45-25/h1,5-8,11,13,16,19,22H,9-10,12,14-15H2,2-3H3,(H,42,43)/t16-,19-,22-,30+/m0/s1
InChIKeyZCTAZUGXUSBSEK-CPJLREPCSA-N
XLogP4.94
TPSA121.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166124909) is (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-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)CCN(C(C)=O)C[C@@H]2C)c1.
What is the InChIKey of (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZCTAZUGXUSBSEK-CPJLREPCSA-N. The full InChI is InChI=1S/C31H27F4N5O5/c1-4-18-11-21(30(32)9-10-39(17(3)41)14-16(30)2)27(36-13-18)44-19-12-22(28(42)43)40(15-19)26-25-24(37-29(38-26)31(33,34)35)20-7-5-6-8-23(20)45-25/h1,5-8,11,13,16,19,22H,9-10,12,14-15H2,2-3H3,(H,42,43)/t16-,19-,22-,30+/m0/s1.
What are the key properties of (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 625.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-ethynyl-2-pyridinyl]oxy]-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166124909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).