[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone

C20H17FN4O — CID 137408272

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1c1ccccn1
InChIInChI=1S/C20H17FN4O/c21-15-11-17(12-6-2-1-3-7-12)25-20(15)23-19(24-25)18(26)14-10-13(14)16-8-4-5-9-22-16/h1-9,13-15,17H,10-11H2/t13?,14?,15-,17-/m0/s1
InChIKeyNFFZVMQOPIXVBV-NDTCATRNSA-N
MW348.38 g/mol
LogP3.66
Rot. Bonds4

About [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone (PubChem CID 137408272) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone
PubChem CID137408272
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1c1ccccn1
InChIInChI=1S/C20H17FN4O/c21-15-11-17(12-6-2-1-3-7-12)25-20(15)23-19(24-25)18(26)14-10-13(14)16-8-4-5-9-22-16/h1-9,13-15,17H,10-11H2/t13?,14?,15-,17-/m0/s1
InChIKeyNFFZVMQOPIXVBV-NDTCATRNSA-N
XLogP3.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone (CID 137408272) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1CC1c1ccccn1.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone?
The InChIKey is NFFZVMQOPIXVBV-NDTCATRNSA-N. The full InChI is InChI=1S/C20H17FN4O/c21-15-11-17(12-6-2-1-3-7-12)25-20(15)23-19(24-25)18(26)14-10-13(14)16-8-4-5-9-22-16/h1-9,13-15,17H,10-11H2/t13?,14?,15-,17-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone has a molecular weight of 348.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(2-pyridin-2-ylcyclopropyl)methanone is sourced from PubChem (CID 137408272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).