(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C17H17F3N4O — CID 134563834

IUPAC(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC(F)(F)C1
InChIInChI=1S/C17H17F3N4O/c18-12-9-13(11-5-2-1-3-6-11)24-15(12)21-14(22-24)16(25)23-8-4-7-17(19,20)10-23/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1
InChIKeyRDTNQVKOIGALOL-STQMWFEESA-N
MW350.34 g/mol
LogP3.15
Rot. Bonds2

About (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134563834) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563834
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC(F)(F)C1
InChIInChI=1S/C17H17F3N4O/c18-12-9-13(11-5-2-1-3-6-11)24-15(12)21-14(22-24)16(25)23-8-4-7-17(19,20)10-23/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1
InChIKeyRDTNQVKOIGALOL-STQMWFEESA-N
XLogP3.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563834) is (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is RDTNQVKOIGALOL-STQMWFEESA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-12-9-13(11-5-2-1-3-6-11)24-15(12)21-14(22-24)16(25)23-8-4-7-17(19,20)10-23/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1.
What are the key properties of (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
(3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 350.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropiperidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134563834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).