(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C15H13F4N5O — CID 170345623

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C15H13F4N5O/c16-13-5-14(6-13,7-13)24-12(25)23-9(1-2-11(23)22-24)8-3-21-10(4-20-8)15(17,18)19/h3-4,9H,1-2,5-7H2/t9-,13?,14?/m0/s1
InChIKeyVDLWHYBHVAYFNU-SQNUNTJVSA-N
MW355.30 g/mol
LogP1.99
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345623) has the molecular formula C15H13F4N5O and a molecular weight of 355.30 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345623
Molecular FormulaC15H13F4N5O
Molecular Weight355.30 g/mol
Exact Mass355.11
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C15H13F4N5O/c16-13-5-14(6-13,7-13)24-12(25)23-9(1-2-11(23)22-24)8-3-21-10(4-20-8)15(17,18)19/h3-4,9H,1-2,5-7H2/t9-,13?,14?/m0/s1
InChIKeyVDLWHYBHVAYFNU-SQNUNTJVSA-N
XLogP1.99
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345623) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is VDLWHYBHVAYFNU-SQNUNTJVSA-N. The full InChI is InChI=1S/C15H13F4N5O/c16-13-5-14(6-13,7-13)24-12(25)23-9(1-2-11(23)22-24)8-3-21-10(4-20-8)15(17,18)19/h3-4,9H,1-2,5-7H2/t9-,13?,14?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 355.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).