1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C14H17FN6O2 — CID 129355587

IUPAC1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)c1F
InChIInChI=1S/C14H17FN6O2/c1-2-11-13(15)14(18-8-17-11)23-10-3-4-20(5-10)12(22)6-21-9-16-7-19-21/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyLJJDBUUJXVKIGN-JTQLQIEISA-N
MW320.33 g/mol
LogP0.45
Rot. Bonds5

About 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 129355587) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID129355587
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)c1F
InChIInChI=1S/C14H17FN6O2/c1-2-11-13(15)14(18-8-17-11)23-10-3-4-20(5-10)12(22)6-21-9-16-7-19-21/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyLJJDBUUJXVKIGN-JTQLQIEISA-N
XLogP0.45
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 129355587) is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is CCc1ncnc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)c1F.
What is the InChIKey of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is LJJDBUUJXVKIGN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN6O2/c1-2-11-13(15)14(18-8-17-11)23-10-3-4-20(5-10)12(22)6-21-9-16-7-19-21/h7-10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 320.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 129355587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).