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

C21H22FN5O2 — CID 124760622

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)c1F
InChIInChI=1S/C21H22FN5O2/c1-3-16-19(22)20(24-13-23-16)29-15-9-10-27(12-15)21(28)18-11-17(25-26(18)2)14-7-5-4-6-8-14/h4-8,11,13,15H,3,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyOGUOPHDZJWRTQU-HNNXBMFYSA-N
MW395.44 g/mol
LogP2.87
Rot. Bonds5

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

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 124760622) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID124760622
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)c1F
InChIInChI=1S/C21H22FN5O2/c1-3-16-19(22)20(24-13-23-16)29-15-9-10-27(12-15)21(28)18-11-17(25-26(18)2)14-7-5-4-6-8-14/h4-8,11,13,15H,3,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyOGUOPHDZJWRTQU-HNNXBMFYSA-N
XLogP2.87
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91815903
[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 119100475
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 129356131
[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 119100478
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 124891846
4-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 129355048
(3,5-dimethyl-1H-pyrazol-4-yl)-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 121017735
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 124760622) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is OGUOPHDZJWRTQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-3-16-19(22)20(24-13-23-16)29-15-9-10-27(12-15)21(28)18-11-17(25-26(18)2)14-7-5-4-6-8-14/h4-8,11,13,15H,3,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 395.44 g/mol, XLogP of 2.87, 5 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-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 124760622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).