1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C18H22FN5O3S — CID 95840026

IUPAC1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2CC1
InChIInChI=1S/C18H22FN5O3S/c1-13(25)22-10-8-17-20-21-18(23(17)12-11-22)16-3-2-9-24(16)28(26,27)15-6-4-14(19)5-7-15/h4-7,16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyGNOHZAQYZINNNR-INIZCTEOSA-N
MW407.47 g/mol
LogP1.35
Rot. Bonds3

About 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 95840026) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID95840026
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2CC1
InChIInChI=1S/C18H22FN5O3S/c1-13(25)22-10-8-17-20-21-18(23(17)12-11-22)16-3-2-9-24(16)28(26,27)15-6-4-14(19)5-7-15/h4-7,16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyGNOHZAQYZINNNR-INIZCTEOSA-N
XLogP1.35
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone with MolForge

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Related Compounds

3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
3-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622236
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
N-[4-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 32681927
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262982
4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 42938535
2-(4-fluorophenyl)-1-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 92640636
3-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 47034047
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
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CID 25498073

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 95840026) is 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is CC(=O)N1CCc2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2CC1.
What is the InChIKey of 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is GNOHZAQYZINNNR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-13(25)22-10-8-17-20-21-18(23(17)12-11-22)16-3-2-9-24(16)28(26,27)15-6-4-14(19)5-7-15/h4-7,16H,2-3,8-12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 95840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).