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

C18H24FN5O2S — CID 92622236

IUPAC3-[(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
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1c1nnc2n1CCN(C)CC2
InChIInChI=1S/C18H24FN5O2S/c1-13-12-14(19)5-6-16(13)27(25,26)24-8-3-4-15(24)18-21-20-17-7-9-22(2)10-11-23(17)18/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1
InChIKeyZASLGVOLHYZUJX-OAHLLOKOSA-N
MW393.49 g/mol
LogP1.74
Rot. Bonds3

About 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

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 (PubChem CID 92622236) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID92622236
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name3-[(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
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1c1nnc2n1CCN(C)CC2
InChIInChI=1S/C18H24FN5O2S/c1-13-12-14(19)5-6-16(13)27(25,26)24-8-3-4-15(24)18-21-20-17-7-9-22(2)10-11-23(17)18/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1
InChIKeyZASLGVOLHYZUJX-OAHLLOKOSA-N
XLogP1.74
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1c1nnc2n1CCN(C)CC2.
What is the InChIKey of 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?
The InChIKey is ZASLGVOLHYZUJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24FN5O2S/c1-13-12-14(19)5-6-16(13)27(25,26)24-8-3-4-15(24)18-21-20-17-7-9-22(2)10-11-23(17)18/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.49 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92622236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).