3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine

C19H17F3N4O — CID 154874022

IUPAC3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine
SMILESFC(F)Cn1nc(-c2cccc(OCc3cccnc3)c2)nc1[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H17F3N4O/c20-16-8-15(16)19-24-18(25-26(19)10-17(21)22)13-4-1-5-14(7-13)27-11-12-3-2-6-23-9-12/h1-7,9,15-17H,8,10-11H2/t15-,16+/m1/s1
InChIKeyFZSOBQKQTZEPNT-CVEARBPZSA-N
MW374.37 g/mol
LogP4.01
Rot. Bonds7

About 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine

3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine (PubChem CID 154874022) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine
PubChem CID154874022
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine
SMILESFC(F)Cn1nc(-c2cccc(OCc3cccnc3)c2)nc1[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H17F3N4O/c20-16-8-15(16)19-24-18(25-26(19)10-17(21)22)13-4-1-5-14(7-13)27-11-12-3-2-6-23-9-12/h1-7,9,15-17H,8,10-11H2/t15-,16+/m1/s1
InChIKeyFZSOBQKQTZEPNT-CVEARBPZSA-N
XLogP4.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 138044059
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
trifluoro-[3-(pyridin-3-ylmethoxy)phenyl]boranuide
CID 63678085
3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442
5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120840531
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124691848
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine?
The IUPAC name of 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine (CID 154874022) is 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine.
What is the SMILES notation for 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine?
The canonical SMILES for 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine is FC(F)Cn1nc(-c2cccc(OCc3cccnc3)c2)nc1[C@@H]1C[C@@H]1F.
What is the InChIKey of 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine?
The InChIKey is FZSOBQKQTZEPNT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-16-8-15(16)19-24-18(25-26(19)10-17(21)22)13-4-1-5-14(7-13)27-11-12-3-2-6-23-9-12/h1-7,9,15-17H,8,10-11H2/t15-,16+/m1/s1.
What are the key properties of 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine?
3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine has a molecular weight of 374.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(2,2-difluoroethyl)-5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-triazol-3-yl]phenoxy]methyl]pyridine is sourced from PubChem (CID 154874022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).