5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine

C18H14F3N7O — CID 162722011

IUPAC5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine
SMILESCC(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc(N)nc2)nn1
InChIInChI=1S/C18H14F3N7O/c1-9(28-8-14(24-27-28)11-3-5-15(22)23-7-11)10-2-4-12(13(19)6-10)17-25-26-18(29-17)16(20)21/h2-9,16H,1H3,(H2,22,23)
InChIKeyHMBHZFKJWMQLNW-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.66
Rot. Bonds5

About 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine

5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine (PubChem CID 162722011) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine
PubChem CID162722011
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine
SMILESCC(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc(N)nc2)nn1
InChIInChI=1S/C18H14F3N7O/c1-9(28-8-14(24-27-28)11-3-5-15(22)23-7-11)10-2-4-12(13(19)6-10)17-25-26-18(29-17)16(20)21/h2-9,16H,1H3,(H2,22,23)
InChIKeyHMBHZFKJWMQLNW-UHFFFAOYSA-N
XLogP3.66
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine?
The IUPAC name of 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine (CID 162722011) is 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine is CC(c1ccc(-c2nnc(C(F)F)o2)c(F)c1)n1cc(-c2ccc(N)nc2)nn1.
What is the InChIKey of 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine?
The InChIKey is HMBHZFKJWMQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c1-9(28-8-14(24-27-28)11-3-5-15(22)23-7-11)10-2-4-12(13(19)6-10)17-25-26-18(29-17)16(20)21/h2-9,16H,1H3,(H2,22,23).
What are the key properties of 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine?
5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine has a molecular weight of 401.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 162722011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).