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

C19H17FN4O — CID 134563941

IUPAC(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN(C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)c1ccccc1
InChIInChI=1S/C19H17FN4O/c1-23(14-10-6-3-7-11-14)19(25)17-21-18-15(20)12-16(24(18)22-17)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1
InChIKeyHLSZYTQCBRQCSG-HOTGVXAUSA-N
MW336.37 g/mol
LogP3.56
Rot. Bonds3

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

(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134563941) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134563941
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN(C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)c1ccccc1
InChIInChI=1S/C19H17FN4O/c1-23(14-10-6-3-7-11-14)19(25)17-21-18-15(20)12-16(24(18)22-17)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1
InChIKeyHLSZYTQCBRQCSG-HOTGVXAUSA-N
XLogP3.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134563941) is (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is CN(C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)c1ccccc1.
What is the InChIKey of (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is HLSZYTQCBRQCSG-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-23(14-10-6-3-7-11-14)19(25)17-21-18-15(20)12-16(24(18)22-17)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134563941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).