6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C21H14F5N5O3 — CID 139297476

IUPAC6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC(c3noc(=O)[nH]3)C2)c(C(F)F)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F5N5O3/c22-17(23)16-14(19(32)31-6-5-11(9-31)18-29-20(33)34-30-18)7-12(8-27)15(28-16)10-1-3-13(4-2-10)21(24,25)26/h1-4,7,11,17H,5-6,9H2,(H,29,30,33)
InChIKeyQTJAFOFDEVLHBE-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.88
Rot. Bonds4

About 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 139297476) has the molecular formula C21H14F5N5O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID139297476
Molecular FormulaC21H14F5N5O3
Molecular Weight479.37 g/mol
Exact Mass479.10
IUPAC Name6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC(c3noc(=O)[nH]3)C2)c(C(F)F)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F5N5O3/c22-17(23)16-14(19(32)31-6-5-11(9-31)18-29-20(33)34-30-18)7-12(8-27)15(28-16)10-1-3-13(4-2-10)21(24,25)26/h1-4,7,11,17H,5-6,9H2,(H,29,30,33)
InChIKeyQTJAFOFDEVLHBE-UHFFFAOYSA-N
XLogP3.88
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(difluoromethyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-2-naphthalen-2-ylpyridine-3-carbonitrile
CID 139297291
2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
CID 146586087
6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 139297000
1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide
CID 171633945
5-(4-ethylsulfonylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 142533939
3-[1-[2-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 167859867
[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 125000644
[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 124891749
[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 59170126
cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 51137017
5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile
CID 139297086
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 139297476) is 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is N#Cc1cc(C(=O)N2CCC(c3noc(=O)[nH]3)C2)c(C(F)F)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is QTJAFOFDEVLHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3/c22-17(23)16-14(19(32)31-6-5-11(9-31)18-29-20(33)34-30-18)7-12(8-27)15(28-16)10-1-3-13(4-2-10)21(24,25)26/h1-4,7,11,17H,5-6,9H2,(H,29,30,33).
What are the key properties of 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 479.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139297476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).