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

C15H14F2N4O — CID 170345657

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cncc(F)c1)CC2
InChIInChI=1S/C15H14F2N4O/c16-10-3-9(4-18-5-10)11-1-2-12-19-21(13(22)20(11)12)15-6-14(17,7-15)8-15/h3-5,11H,1-2,6-8H2/t11-,14?,15?/m0/s1
InChIKeyABRPAPAASKAUGB-QGLTVNCISA-N
MW304.30 g/mol
LogP1.72
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345657) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345657
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cncc(F)c1)CC2
InChIInChI=1S/C15H14F2N4O/c16-10-3-9(4-18-5-10)11-1-2-12-19-21(13(22)20(11)12)15-6-14(17,7-15)8-15/h3-5,11H,1-2,6-8H2/t11-,14?,15?/m0/s1
InChIKeyABRPAPAASKAUGB-QGLTVNCISA-N
XLogP1.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345613
(5S)-2-(1-bicyclo[2.1.1]hexanyl)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345518
(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
3-(5-fluoro-3-pyridinyl)cyclopentan-1-one
CID 64521906
5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one
CID 156824842
(3S)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545499
(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545635
cyclopropyl-[(5R,7R)-7-fluoro-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 154984506
6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
CID 135383114
(3S)-3-(5-fluoro-3-pyridinyl)-6-methyl-6-(2,2,2-trifluoroethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600443
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
1-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188882

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345657) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cncc(F)c1)CC2.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is ABRPAPAASKAUGB-QGLTVNCISA-N. The full InChI is InChI=1S/C15H14F2N4O/c16-10-3-9(4-18-5-10)11-1-2-12-19-21(13(22)20(11)12)15-6-14(17,7-15)8-15/h3-5,11H,1-2,6-8H2/t11-,14?,15?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 304.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).