1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C20H22FN5O2S — CID 8002434

IUPAC1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C20H22FN5O2S/c1-13-9-18(14(2)25(13)11-17-7-4-8-28-17)19(27)12-29-20-22-23-24-26(20)16-6-3-5-15(21)10-16/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyAQNVFJUWWURSBY-QGZVFWFLSA-N
MW415.49 g/mol
LogP3.37
Rot. Bonds7

About 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 8002434) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID8002434
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C20H22FN5O2S/c1-13-9-18(14(2)25(13)11-17-7-4-8-28-17)19(27)12-29-20-22-23-24-26(20)16-6-3-5-15(21)10-16/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyAQNVFJUWWURSBY-QGZVFWFLSA-N
XLogP3.37
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615661
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3390775
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 9207975
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41155382
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40791958
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565580
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565584
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2409335
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 8002434) is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is AQNVFJUWWURSBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-13-9-18(14(2)25(13)11-17-7-4-8-28-17)19(27)12-29-20-22-23-24-26(20)16-6-3-5-15(21)10-16/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 415.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 8002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).