4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile

C17H17F2N5 — CID 133292115

IUPAC4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCCC(c3nnc4n3CCC4)C2)c(F)c1
InChIInChI=1S/C17H17F2N5/c18-13-7-11(9-20)8-14(19)16(13)23-5-1-3-12(10-23)17-22-21-15-4-2-6-24(15)17/h7-8,12H,1-6,10H2
InChIKeyUVBGSLOKRXOHGR-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.76
Rot. Bonds2

About 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile

4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 133292115) has the molecular formula C17H17F2N5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
PubChem CID133292115
Molecular FormulaC17H17F2N5
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCCC(c3nnc4n3CCC4)C2)c(F)c1
InChIInChI=1S/C17H17F2N5/c18-13-7-11(9-20)8-14(19)16(13)23-5-1-3-12(10-23)17-22-21-15-4-2-6-24(15)17/h7-8,12H,1-6,10H2
InChIKeyUVBGSLOKRXOHGR-UHFFFAOYSA-N
XLogP2.76
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133280853
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
3-(1-pyrazin-2-ylpiperidin-3-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 133292022
3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
CID 133430705
2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133292109
3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 122154645
7-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133292044
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile (CID 133292115) is 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCCC(c3nnc4n3CCC4)C2)c(F)c1.
What is the InChIKey of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is UVBGSLOKRXOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5/c18-13-7-11(9-20)8-14(19)16(13)23-5-1-3-12(10-23)17-22-21-15-4-2-6-24(15)17/h7-8,12H,1-6,10H2.
What are the key properties of 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile?
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 329.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 133292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).