2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C21H18F4N6OS — CID 162442901

IUPAC2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2ccc(CN3CCC(F)C3)s2)nn1
InChIInChI=1S/C21H18F4N6OS/c22-14-5-6-30(9-14)10-15-3-4-18(33-15)17-11-31(29-26-17)8-13-2-1-12(7-16(13)23)20-27-28-21(32-20)19(24)25/h1-4,7,11,14,19H,5-6,8-10H2
InChIKeyJPWQPXVQPIMNAO-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.73
Rot. Bonds7

About 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162442901) has the molecular formula C21H18F4N6OS and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162442901
Molecular FormulaC21H18F4N6OS
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2ccc(CN3CCC(F)C3)s2)nn1
InChIInChI=1S/C21H18F4N6OS/c22-14-5-6-30(9-14)10-15-3-4-18(33-15)17-11-31(29-26-17)8-13-2-1-12(7-16(13)23)20-27-28-21(32-20)19(24)25/h1-4,7,11,14,19H,5-6,8-10H2
InChIKeyJPWQPXVQPIMNAO-UHFFFAOYSA-N
XLogP4.73
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 176810988
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1,3-thiazol-2-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443207
2-(difluoromethyl)-5-[4-[[4-[2-(1-ethylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
CID 162443097
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[2-[(1-fluorocyclopropyl)methyl]-1,3-dihydroisoindol-5-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443371
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
CID 162443428
2-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1-methylthiirene-1-carbonitrile
CID 162443571
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[3-[(1R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443203
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]oxetan-3-ol
CID 162443480
2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162767353

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162442901) is 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2ccc(CN3CCC(F)C3)s2)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is JPWQPXVQPIMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6OS/c22-14-5-6-30(9-14)10-15-3-4-18(33-15)17-11-31(29-26-17)8-13-2-1-12(7-16(13)23)20-27-28-21(32-20)19(24)25/h1-4,7,11,14,19H,5-6,8-10H2.
What are the key properties of 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 478.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162442901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).