[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone

C16H16F4N4O — CID 167747127

IUPAC[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone
SMILESN[C@]12CCC[C@@]1(F)CN(C(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)C2
InChIInChI=1S/C16H16F4N4O/c17-13-6-1-7-14(13,21)9-24(8-13)12(25)10-2-4-11(5-3-10)15(22-23-15)16(18,19)20/h2-5H,1,6-9,21H2/t13-,14+/m1/s1
InChIKeyHFFQJYIRGYCLNR-KGLIPLIRSA-N
MW356.32 g/mol
LogP2.91
Rot. Bonds2

About [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone

[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone (PubChem CID 167747127) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone
PubChem CID167747127
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone
SMILESN[C@]12CCC[C@@]1(F)CN(C(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)C2
InChIInChI=1S/C16H16F4N4O/c17-13-6-1-7-14(13,21)9-24(8-13)12(25)10-2-4-11(5-3-10)15(22-23-15)16(18,19)20/h2-5H,1,6-9,21H2/t13-,14+/m1/s1
InChIKeyHFFQJYIRGYCLNR-KGLIPLIRSA-N
XLogP2.91
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone with MolForge

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Related Compounds

(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 166314966
1-[(3aS,8aR)-6-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-phenoxybutan-1-one
CID 171684118
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 134402528
1-[2-(4-tert-butylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121450349
1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 175884269
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 71981899
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
N-[2-[2-[2-[2-[2-(14-sulfanyltetradecoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 102182224
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone?
The IUPAC name of [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone (CID 167747127) is [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone is N[C@]12CCC[C@@]1(F)CN(C(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)C2.
What is the InChIKey of [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone?
The InChIKey is HFFQJYIRGYCLNR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H16F4N4O/c17-13-6-1-7-14(13,21)9-24(8-13)12(25)10-2-4-11(5-3-10)15(22-23-15)16(18,19)20/h2-5H,1,6-9,21H2/t13-,14+/m1/s1.
What are the key properties of [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone?
[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone has a molecular weight of 356.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanone is sourced from PubChem (CID 167747127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).