5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

C29H29F3N4O5 — CID 166125141

IUPAC5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC#Cc1c[nH]c(=O)c(C2CCOC[C@@H]2C)c1.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
InChIInChI=1S/C15H12F3N3O.C13H15NO2.CH2O2/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-3-10-6-12(13(15)14-7-10)11-4-5-16-8-9(11)2;2-1-3/h1-2,5-6H,3-4,7-8H2;1,6-7,9,11H,4-5,8H2,2H3,(H,14,15);1H,(H,2,3)/t;9-,11?;/m.0./s1
InChIKeyHRLREXSEIRLYLA-KGCKYWQESA-N
MW570.57 g/mol
LogP5.19
Rot. Bonds2

About 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166125141) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID166125141
Molecular FormulaC29H29F3N4O5
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC#Cc1c[nH]c(=O)c(C2CCOC[C@@H]2C)c1.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
InChIInChI=1S/C15H12F3N3O.C13H15NO2.CH2O2/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-3-10-6-12(13(15)14-7-10)11-4-5-16-8-9(11)2;2-1-3/h1-2,5-6H,3-4,7-8H2;1,6-7,9,11H,4-5,8H2,2H3,(H,14,15);1H,(H,2,3)/t;9-,11?;/m.0./s1
InChIKeyHRLREXSEIRLYLA-KGCKYWQESA-N
XLogP5.19
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (CID 166125141) is 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is C#Cc1c[nH]c(=O)c(C2CCOC[C@@H]2C)c1.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.
What is the InChIKey of 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HRLREXSEIRLYLA-KGCKYWQESA-N. The full InChI is InChI=1S/C15H12F3N3O.C13H15NO2.CH2O2/c16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;1-3-10-6-12(13(15)14-7-10)11-4-5-16-8-9(11)2;2-1-3/h1-2,5-6H,3-4,7-8H2;1,6-7,9,11H,4-5,8H2,2H3,(H,14,15);1H,(H,2,3)/t;9-,11?;/m.0./s1.
What are the key properties of 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 570.57 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-[(3R)-3-methyloxan-4-yl]-1H-pyridin-2-one;formic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166125141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).