[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C17H16F4N4O — CID 134563858

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H16F4N4O/c18-11-9-12(10-5-2-1-3-6-10)25-15(11)22-14(23-25)16(26)24-8-4-7-13(24)17(19,20)21/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13?/m0/s1
InChIKeyGBRVGXAYMBNSJL-VYAYZGMFSA-N
MW368.33 g/mol
LogP3.45
Rot. Bonds2

About [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 134563858) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID134563858
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H16F4N4O/c18-11-9-12(10-5-2-1-3-6-10)25-15(11)22-14(23-25)16(26)24-8-4-7-13(24)17(19,20)21/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13?/m0/s1
InChIKeyGBRVGXAYMBNSJL-VYAYZGMFSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 134563858) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC1C(F)(F)F.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GBRVGXAYMBNSJL-VYAYZGMFSA-N. The full InChI is InChI=1S/C17H16F4N4O/c18-11-9-12(10-5-2-1-3-6-10)25-15(11)22-14(23-25)16(26)24-8-4-7-13(24)17(19,20)21/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13?/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 368.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134563858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).