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

C16H17FN4O — CID 137412588

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)[C@H]1CCCN1
InChIInChI=1S/C16H17FN4O/c17-11-9-13(10-5-2-1-3-6-10)21-16(11)19-15(20-21)14(22)12-7-4-8-18-12/h1-3,5-6,11-13,18H,4,7-9H2/t11-,12+,13-/m0/s1
InChIKeyRHOIIIRNBVDIJW-XQQFMLRXSA-N
MW300.34 g/mol
LogP2.22
Rot. Bonds3

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

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 137412588) has the molecular formula C16H17FN4O and a molecular weight of 300.34 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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID137412588
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)[C@H]1CCCN1
InChIInChI=1S/C16H17FN4O/c17-11-9-13(10-5-2-1-3-6-10)21-16(11)19-15(20-21)14(22)12-7-4-8-18-12/h1-3,5-6,11-13,18H,4,7-9H2/t11-,12+,13-/m0/s1
InChIKeyRHOIIIRNBVDIJW-XQQFMLRXSA-N
XLogP2.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone (CID 137412588) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)[C@H]1CCCN1.
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]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is RHOIIIRNBVDIJW-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H17FN4O/c17-11-9-13(10-5-2-1-3-6-10)21-16(11)19-15(20-21)14(22)12-7-4-8-18-12/h1-3,5-6,11-13,18H,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]-[(2R)-pyrrolidin-2-yl]methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 300.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 137412588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).