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

C18H16F2N4O — CID 170345535

IUPAC3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1c(F)cc([C@@H]2CCc3nn(C45CC(C#N)(C4)C5)c(=O)n32)cc1F
InChIInChI=1S/C18H16F2N4O/c1-10-12(19)4-11(5-13(10)20)14-2-3-15-22-24(16(25)23(14)15)18-6-17(7-18,8-18)9-21/h4-5,14H,2-3,6-8H2,1H3/t14-,17?,18?/m0/s1
InChIKeyUGPUZRTTYHJLJH-NNGSBXSVSA-N
MW342.35 g/mol
LogP2.57
Rot. Bonds2

About 3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-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 170345535) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID170345535
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1c(F)cc([C@@H]2CCc3nn(C45CC(C#N)(C4)C5)c(=O)n32)cc1F
InChIInChI=1S/C18H16F2N4O/c1-10-12(19)4-11(5-13(10)20)14-2-3-15-22-24(16(25)23(14)15)18-6-17(7-18,8-18)9-21/h4-5,14H,2-3,6-8H2,1H3/t14-,17?,18?/m0/s1
InChIKeyUGPUZRTTYHJLJH-NNGSBXSVSA-N
XLogP2.57
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.57
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-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 170345535) is 3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1c(F)cc([C@@H]2CCc3nn(C45CC(C#N)(C4)C5)c(=O)n32)cc1F.
What is the InChIKey of 3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-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 UGPUZRTTYHJLJH-NNGSBXSVSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-10-12(19)4-11(5-13(10)20)14-2-3-15-22-24(16(25)23(14)15)18-6-17(7-18,8-18)9-21/h4-5,14H,2-3,6-8H2,1H3/t14-,17?,18?/m0/s1.
What are the key properties of 3-[(5S)-5-(3,5-difluoro-4-methylphenyl)-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-difluoro-4-methylphenyl)-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 342.35 g/mol, XLogP of 2.57, 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-difluoro-4-methylphenyl)-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 170345535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).