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

C19H19FN6O2 — CID 124728203

IUPAC[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1F
InChIInChI=1S/C19H19FN6O2/c1-2-15-17(20)18(22-12-21-15)28-14-8-9-25(11-14)19(27)16-10-23-26(24-16)13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3/t14-/m0/s1
InChIKeyZCBMYFGXDAWETP-AWEZNQCLSA-N
MW382.40 g/mol
LogP2.05
Rot. Bonds5

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

[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 124728203) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID124728203
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCCc1ncnc(O[C@H]2CCN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1F
InChIInChI=1S/C19H19FN6O2/c1-2-15-17(20)18(22-12-21-15)28-14-8-9-25(11-14)19(27)16-10-23-26(24-16)13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3/t14-/m0/s1
InChIKeyZCBMYFGXDAWETP-AWEZNQCLSA-N
XLogP2.05
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 56653622
{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-(1-methyl-1H-pyrazol-4-yl)-methanone
CID 56654309
(2-phenyl-2H-1,2,3-triazol-4-yl)(3-((4-(trifluoromethyl)pyridin-2-yl)oxy)pyrrolidin-1-yl)methanone
CID 91625407
2-(1H-benzo[d]imidazol-1-yl)-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 119100440
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(1-methyl-1H-1,2,3-triazol-4-yl)methanone
CID 119100470
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 124892533
(1,3-dimethylpyrazol-4-yl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 56656361
[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 66686057
[1-(4-Fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 66747742
[4-(6-Cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 66748272
7-(4-Methylimidazol-1-yl)-2-[2-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 68380078
2-[2-[2-(4-Fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 68380085

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 124728203) is [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is CCc1ncnc(O[C@H]2CCN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1F.
What is the InChIKey of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is ZCBMYFGXDAWETP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-2-15-17(20)18(22-12-21-15)28-14-8-9-25(11-14)19(27)16-10-23-26(24-16)13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 382.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 124728203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).