(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C15H15F3N4O — CID 134563980

IUPAC(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H15F3N4O/c1-21(8-12(17)18)15(23)13-19-14-10(16)7-11(22(14)20-13)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyMJFVUNLMLGUQIL-QWRGUYRKSA-N
MW324.31 g/mol
LogP2.62
Rot. Bonds4

About (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134563980) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134563980
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H15F3N4O/c1-21(8-12(17)18)15(23)13-19-14-10(16)7-11(22(14)20-13)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyMJFVUNLMLGUQIL-QWRGUYRKSA-N
XLogP2.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Flizasertib
CID 137408242
US11071721, Example 54
CID 134563827
US11071721, Example 79
CID 134563834
US11071721, Example 1
CID 134563836
Method #16
CID 134563838
US11607396, Example 86
CID 134563842
US11071721, Example 24
CID 134563843
US11071721, Example 84
CID 134563858
US11071721, Example 104
CID 134563866
US11071721, Example 22
CID 134563871
US11071721, Example 20
CID 134563872
US11071721, Example 70
CID 134563880

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134563980) is (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is CN(CC(F)F)C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is MJFVUNLMLGUQIL-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-21(8-12(17)18)15(23)13-19-14-10(16)7-11(22(14)20-13)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 324.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2,2-difluoroethyl)-7-fluoro-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134563980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).