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

C18H19FN4O — CID 134564012

IUPAC(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(C1CC1)C1CC1
InChIInChI=1S/C18H19FN4O/c19-14-10-15(11-4-2-1-3-5-11)23-17(14)20-16(21-23)18(24)22(12-6-7-12)13-8-9-13/h1-5,12-15H,6-10H2/t14-,15-/m0/s1
InChIKeyKJSMSSUYOBYKNA-GJZGRUSLSA-N
MW326.37 g/mol
LogP3.05
Rot. Bonds4

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

(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134564012) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134564012
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(C1CC1)C1CC1
InChIInChI=1S/C18H19FN4O/c19-14-10-15(11-4-2-1-3-5-11)23-17(14)20-16(21-23)18(24)22(12-6-7-12)13-8-9-13/h1-5,12-15H,6-10H2/t14-,15-/m0/s1
InChIKeyKJSMSSUYOBYKNA-GJZGRUSLSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134564012) is (5S,7S)-N,N-dicyclopropyl-7-fluoro-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,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(C1CC1)C1CC1.
What is the InChIKey of (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is KJSMSSUYOBYKNA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-14-10-15(11-4-2-1-3-5-11)23-17(14)20-16(21-23)18(24)22(12-6-7-12)13-8-9-13/h1-5,12-15H,6-10H2/t14-,15-/m0/s1.
What are the key properties of (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).