3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile

C17H14F2N4O — CID 170345494

IUPAC3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESN#CC12CC(n3nc4n(c3=O)[C@H](c3cc(F)cc(F)c3)CC4)(C1)C2
InChIInChI=1S/C17H14F2N4O/c18-11-3-10(4-12(19)5-11)13-1-2-14-21-23(15(24)22(13)14)17-6-16(7-17,8-17)9-20/h3-5,13H,1-2,6-8H2/t13-,16?,17?/m0/s1
InChIKeyVAJYDZXWUQIBAA-IGEOTXOUSA-N
MW328.32 g/mol
LogP2.26
Rot. Bonds2

About 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile

3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 170345494) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID170345494
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESN#CC12CC(n3nc4n(c3=O)[C@H](c3cc(F)cc(F)c3)CC4)(C1)C2
InChIInChI=1S/C17H14F2N4O/c18-11-3-10(4-12(19)5-11)13-1-2-14-21-23(15(24)22(13)14)17-6-16(7-17,8-17)9-20/h3-5,13H,1-2,6-8H2/t13-,16?,17?/m0/s1
InChIKeyVAJYDZXWUQIBAA-IGEOTXOUSA-N
XLogP2.26
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 170345494) is 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile is N#CC12CC(n3nc4n(c3=O)[C@H](c3cc(F)cc(F)c3)CC4)(C1)C2.
What is the InChIKey of 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is VAJYDZXWUQIBAA-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H14F2N4O/c18-11-3-10(4-12(19)5-11)13-1-2-14-21-23(15(24)22(13)14)17-6-16(7-17,8-17)9-20/h3-5,13H,1-2,6-8H2/t13-,16?,17?/m0/s1.
What are the key properties of 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 328.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(3,5-difluorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 170345494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).