cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C14H17F2N3O — CID 137412590

IUPACcyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC=C(F)C(CC)[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C14H17F2N3O/c1-3-9(7(2)15)11-6-10(16)14-17-13(18-19(11)14)12(20)8-4-5-8/h8-11H,2-6H2,1H3/t9?,10-,11-/m0/s1
InChIKeyCHZSTTJBCOFDRH-DVRYWGNFSA-N
MW281.31 g/mol
LogP3.34
Rot. Bonds5

About cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412590) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412590
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namecyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC=C(F)C(CC)[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C14H17F2N3O/c1-3-9(7(2)15)11-6-10(16)14-17-13(18-19(11)14)12(20)8-4-5-8/h8-11H,2-6H2,1H3/t9?,10-,11-/m0/s1
InChIKeyCHZSTTJBCOFDRH-DVRYWGNFSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412590) is cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is C=C(F)C(CC)[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21.
What is the InChIKey of cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is CHZSTTJBCOFDRH-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-3-9(7(2)15)11-6-10(16)14-17-13(18-19(11)14)12(20)8-4-5-8/h8-11H,2-6H2,1H3/t9?,10-,11-/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 281.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-7-fluoro-5-(2-fluoropent-1-en-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).