5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine

C19H21F4N5O2S — CID 178124044

IUPAC5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine
SMILESNc1ncc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)[nH]1
InChIInChI=1S/C19H21F4N5O2S/c20-14-2-1-3-15-13(14)9-27(31(29,30)19(21,22)23)10-16(18-4-11(5-18)6-18)28(15)8-12-7-25-17(24)26-12/h1-3,7,11,16H,4-6,8-10H2,(H3,24,25,26)
InChIKeyNVIHYQPWOOGXIY-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.97
Rot. Bonds4

About 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine

5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine (PubChem CID 178124044) has the molecular formula C19H21F4N5O2S and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine.

Molecular Properties

Compound Name5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine
PubChem CID178124044
Molecular FormulaC19H21F4N5O2S
Molecular Weight459.47 g/mol
Exact Mass459.14
IUPAC Name5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine
SMILESNc1ncc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)[nH]1
InChIInChI=1S/C19H21F4N5O2S/c20-14-2-1-3-15-13(14)9-27(31(29,30)19(21,22)23)10-16(18-4-11(5-18)6-18)28(15)8-12-7-25-17(24)26-12/h1-3,7,11,16H,4-6,8-10H2,(H3,24,25,26)
InChIKeyNVIHYQPWOOGXIY-UHFFFAOYSA-N
XLogP2.97
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine with MolForge

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Related Compounds

4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265314
4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11684809
4-benzylsulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265340
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422455
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2,2,2-trifluoroethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422741
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422798
4-(2-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 23057923
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(4,4,4-trifluorobutylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 53990406
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54288324
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 54353663

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine?
The IUPAC name of 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine (CID 178124044) is 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine.
What is the SMILES notation for 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine?
The canonical SMILES for 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine is Nc1ncc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)[nH]1.
What is the InChIKey of 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine?
The InChIKey is NVIHYQPWOOGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2S/c20-14-2-1-3-15-13(14)9-27(31(29,30)19(21,22)23)10-16(18-4-11(5-18)6-18)28(15)8-12-7-25-17(24)26-12/h1-3,7,11,16H,4-6,8-10H2,(H3,24,25,26).
What are the key properties of 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine?
5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine has a molecular weight of 459.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine is sourced from PubChem (CID 178124044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).