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

C16H15F3N4O — CID 134563827

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-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)N1CCC(F)(F)C1
InChIInChI=1S/C16H15F3N4O/c17-11-8-12(10-4-2-1-3-5-10)23-14(11)20-13(21-23)15(24)22-7-6-16(18,19)9-22/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyOZUHHSWVSFQLMP-VXGBXAGGSA-N
MW336.32 g/mol
LogP2.76
Rot. Bonds2

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

(3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134563827) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-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-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563827
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-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)N1CCC(F)(F)C1
InChIInChI=1S/C16H15F3N4O/c17-11-8-12(10-4-2-1-3-5-10)23-14(11)20-13(21-23)15(24)22-7-6-16(18,19)9-22/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyOZUHHSWVSFQLMP-VXGBXAGGSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-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-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563827) is (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-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-difluoropyrrolidin-1-yl)-[(5R,7R)-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-difluoropyrrolidin-1-yl)-[(5R,7R)-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)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is OZUHHSWVSFQLMP-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-11-8-12(10-4-2-1-3-5-10)23-14(11)20-13(21-23)15(24)22-7-6-16(18,19)9-22/h1-5,11-12H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 336.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).