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

C20H18F3N7OS — CID 176810988

IUPAC2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4csc(CN5CC[C@H](F)C5)c4)nn3)nc2)o1
InChIInChI=1S/C20H18F3N7OS/c21-14-3-4-29(7-14)9-16-5-13(11-32-16)17-10-30(28-25-17)8-15-2-1-12(6-24-15)19-26-27-20(31-19)18(22)23/h1-2,5-6,10-11,14,18H,3-4,7-9H2/t14-/m0/s1
InChIKeyCXMRFAHKMMGHQG-AWEZNQCLSA-N
MW461.47 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 176810988) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID176810988
Molecular FormulaC20H18F3N7OS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4csc(CN5CC[C@H](F)C5)c4)nn3)nc2)o1
InChIInChI=1S/C20H18F3N7OS/c21-14-3-4-29(7-14)9-16-5-13(11-32-16)17-10-30(28-25-17)8-15-2-1-12(6-24-15)19-26-27-20(31-19)18(22)23/h1-2,5-6,10-11,14,18H,3-4,7-9H2/t14-/m0/s1
InChIKeyCXMRFAHKMMGHQG-AWEZNQCLSA-N
XLogP3.98
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-(difluoromethyl)-5-[6-[[4-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 170723299
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
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
2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443032
2-(difluoromethyl)-5-[6-[[4-[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 170723294
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
2-(difluoromethyl)-5-[6-[[4-(1-propan-2-ylpiperidin-4-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443664
2-(difluoromethyl)-5-[6-[[4-(1-propan-2-ylazetidin-3-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443111
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
5-[1-[[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridazin-3-yl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722833
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)c1nnc(-c2ccc(Cn3cc(-c4csc(CN5CC[C@H](F)C5)c4)nn3)nc2)o1.
What is the InChIKey of 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?
The InChIKey is CXMRFAHKMMGHQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N7OS/c21-14-3-4-29(7-14)9-16-5-13(11-32-16)17-10-30(28-25-17)8-15-2-1-12(6-24-15)19-26-27-20(31-19)18(22)23/h1-2,5-6,10-11,14,18H,3-4,7-9H2/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176810988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).