1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone

C16H19FN4O2 — CID 129354811

IUPAC1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cccc3)C2)c1F
InChIInChI=1S/C16H19FN4O2/c1-2-13-15(17)16(19-11-18-13)23-12-5-8-21(9-12)14(22)10-20-6-3-4-7-20/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m0/s1
InChIKeyAKSHQCVPCCBQNE-LBPRGKRZSA-N
MW318.35 g/mol
LogP1.66
Rot. Bonds5

About 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone

1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 129354811) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID129354811
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)Cn3cccc3)C2)c1F
InChIInChI=1S/C16H19FN4O2/c1-2-13-15(17)16(19-11-18-13)23-12-5-8-21(9-12)14(22)10-20-6-3-4-7-20/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m0/s1
InChIKeyAKSHQCVPCCBQNE-LBPRGKRZSA-N
XLogP1.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-pyrrol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone (CID 129354811) is 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone is CCc1ncnc(O[C@H]2CCN(C(=O)Cn3cccc3)C2)c1F.
What is the InChIKey of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is AKSHQCVPCCBQNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-2-13-15(17)16(19-11-18-13)23-12-5-8-21(9-12)14(22)10-20-6-3-4-7-20/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone?
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 318.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyrrol-1-ylethanone is sourced from PubChem (CID 129354811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).