(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H11F4N3OS — CID 138605433

IUPAC(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(c1nc2n(n1)[C@H](c1cc(F)ccc1F)C[C@@H]2F)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H11F4N3OS/c15-6-1-2-8(16)7(3-6)11-4-10(18)13-19-14(20-21(11)13)23(22)12-5-9(12)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-,23?/m0/s1
InChIKeyANSIXKCWMXMCBD-YEQLITFBSA-N
MW345.32 g/mol
LogP2.78
Rot. Bonds3

About (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605433) has the molecular formula C14H11F4N3OS and a molecular weight of 345.32 g/mol. Its IUPAC name is (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605433
Molecular FormulaC14H11F4N3OS
Molecular Weight345.32 g/mol
Exact Mass345.06
IUPAC Name(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(c1nc2n(n1)[C@H](c1cc(F)ccc1F)C[C@@H]2F)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H11F4N3OS/c15-6-1-2-8(16)7(3-6)11-4-10(18)13-19-14(20-21(11)13)23(22)12-5-9(12)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-,23?/m0/s1
InChIKeyANSIXKCWMXMCBD-YEQLITFBSA-N
XLogP2.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 155092329
5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 142577364
(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586032
(5S,7S)-2-bromo-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408284
7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577270
(5S,7S)-2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543190
2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170341337
(5S,7S)-7-fluoro-5-(3-fluorophenyl)-2-(oxetan-3-ylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586119
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 139449665
5-(2,5-difluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-ol
CID 133461945
6-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 128975469
2-(2,5-difluorophenyl)-1-methylazetidine
CID 68991011

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605433) is (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(c1nc2n(n1)[C@H](c1cc(F)ccc1F)C[C@@H]2F)[C@H]1C[C@@H]1F.
What is the InChIKey of (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ANSIXKCWMXMCBD-YEQLITFBSA-N. The full InChI is InChI=1S/C14H11F4N3OS/c15-6-1-2-8(16)7(3-6)11-4-10(18)13-19-14(20-21(11)13)23(22)12-5-9(12)17/h1-3,9-12H,4-5H2/t9-,10-,11-,12-,23?/m0/s1.
What are the key properties of (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 345.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).