2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone

C17H16FN5O2S — CID 124761297

IUPAC2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)c3ccc4nsnc4c3)C2)c1F
InChIInChI=1S/C17H16FN5O2S/c1-2-12-15(18)16(20-9-19-12)25-11-5-6-23(8-11)17(24)10-3-4-13-14(7-10)22-26-21-13/h3-4,7,9,11H,2,5-6,8H2,1H3/t11-/m1/s1
InChIKeyXYAGYJTZGIFYGA-LLVKDONJSA-N
MW373.41 g/mol
LogP2.48
Rot. Bonds4

About 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 124761297) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
PubChem CID124761297
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)c3ccc4nsnc4c3)C2)c1F
InChIInChI=1S/C17H16FN5O2S/c1-2-12-15(18)16(20-9-19-12)25-11-5-6-23(8-11)17(24)10-3-4-13-14(7-10)22-26-21-13/h3-4,7,9,11H,2,5-6,8H2,1H3/t11-/m1/s1
InChIKeyXYAGYJTZGIFYGA-LLVKDONJSA-N
XLogP2.48
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone (CID 124761297) is 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone is CCc1ncnc(O[C@@H]2CCN(C(=O)c3ccc4nsnc4c3)C2)c1F.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is XYAGYJTZGIFYGA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-2-12-15(18)16(20-9-19-12)25-11-5-6-23(8-11)17(24)10-3-4-13-14(7-10)22-26-21-13/h3-4,7,9,11H,2,5-6,8H2,1H3/t11-/m1/s1.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 373.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 124761297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).