(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H13F4N3 — CID 138543188

IUPAC(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFc1ccccc1[C@@H]1C[C@H](F)c2nc(CC3CC3(F)F)nn21
InChIInChI=1S/C15H13F4N3/c16-10-4-2-1-3-9(10)12-6-11(17)14-20-13(21-22(12)14)5-8-7-15(8,18)19/h1-4,8,11-12H,5-7H2/t8?,11-,12-/m0/s1
InChIKeyGDTCUGRIYFPSJN-BPXMWWTQSA-N
MW311.28 g/mol
LogP3.62
Rot. Bonds3

About (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543188) has the molecular formula C15H13F4N3 and a molecular weight of 311.28 g/mol. Its IUPAC name is (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543188
Molecular FormulaC15H13F4N3
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFc1ccccc1[C@@H]1C[C@H](F)c2nc(CC3CC3(F)F)nn21
InChIInChI=1S/C15H13F4N3/c16-10-4-2-1-3-9(10)12-6-11(17)14-20-13(21-22(12)14)5-8-7-15(8,18)19/h1-4,8,11-12H,5-7H2/t8?,11-,12-/m0/s1
InChIKeyGDTCUGRIYFPSJN-BPXMWWTQSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543188) is (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Fc1ccccc1[C@@H]1C[C@H](F)c2nc(CC3CC3(F)F)nn21.
What is the InChIKey of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is GDTCUGRIYFPSJN-BPXMWWTQSA-N. The full InChI is InChI=1S/C15H13F4N3/c16-10-4-2-1-3-9(10)12-6-11(17)14-20-13(21-22(12)14)5-8-7-15(8,18)19/h1-4,8,11-12H,5-7H2/t8?,11-,12-/m0/s1.
What are the key properties of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 311.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).