1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid

C26H20FN7O3 — CID 59604154

IUPAC1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C26H20FN7O3/c27-19-3-1-2-4-20(19)34-22(17-9-13-28-14-10-17)21(31-33-34)24-30-23(32-37-24)18-7-5-16(6-8-18)15-29-26(11-12-26)25(35)36/h1-10,13-14,29H,11-12,15H2,(H,35,36)
InChIKeyGDQDUOOZCGFIAH-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.89
Rot. Bonds8

About 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 59604154) has the molecular formula C26H20FN7O3 and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID59604154
Molecular FormulaC26H20FN7O3
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C26H20FN7O3/c27-19-3-1-2-4-20(19)34-22(17-9-13-28-14-10-17)21(31-33-34)24-30-23(32-37-24)18-7-5-16(6-8-18)15-29-26(11-12-26)25(35)36/h1-10,13-14,29H,11-12,15H2,(H,35,36)
InChIKeyGDQDUOOZCGFIAH-UHFFFAOYSA-N
XLogP3.89
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid (CID 59604154) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid is O=C(O)C1(NCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GDQDUOOZCGFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O3/c27-19-3-1-2-4-20(19)34-22(17-9-13-28-14-10-17)21(31-33-34)24-30-23(32-37-24)18-7-5-16(6-8-18)15-29-26(11-12-26)25(35)36/h1-10,13-14,29H,11-12,15H2,(H,35,36).
What are the key properties of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 497.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59604154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).