[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C17H22FN5O2 — CID 129356004

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1F
InChIInChI=1S/C17H22FN5O2/c1-5-13-15(18)16(20-9-19-13)25-12-6-7-23(8-12)17(24)14-10(2)21-22(4)11(14)3/h9,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeySFVZSVGXUYBUQC-LBPRGKRZSA-N
MW347.39 g/mol
LogP1.82
Rot. Bonds4

About [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 129356004) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID129356004
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1F
InChIInChI=1S/C17H22FN5O2/c1-5-13-15(18)16(20-9-19-13)25-12-6-7-23(8-12)17(24)14-10(2)21-22(4)11(14)3/h9,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeySFVZSVGXUYBUQC-LBPRGKRZSA-N
XLogP1.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 129356004) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is SFVZSVGXUYBUQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-5-13-15(18)16(20-9-19-13)25-12-6-7-23(8-12)17(24)14-10(2)21-22(4)11(14)3/h9,12H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 347.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 129356004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).