3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole

C22H23FN6 — CID 57404829

IUPAC3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole
SMILESFCCN1CCC(c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC1
InChIInChI=1S/C22H23FN6/c23-11-14-28-12-9-17(10-13-28)16-5-7-18(8-6-16)29-15-21(25-27-29)22-19-3-1-2-4-20(19)24-26-22/h1-8,15,17H,9-14H2,(H,24,26)
InChIKeySQWSHJMJVWWJLR-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.96
Rot. Bonds5

About 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole

3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole (PubChem CID 57404829) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole.

Molecular Properties

Compound Name3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole
PubChem CID57404829
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole
SMILESFCCN1CCC(c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC1
InChIInChI=1S/C22H23FN6/c23-11-14-28-12-9-17(10-13-28)16-5-7-18(8-6-16)29-15-21(25-27-29)22-19-3-1-2-4-20(19)24-26-22/h1-8,15,17H,9-14H2,(H,24,26)
InChIKeySQWSHJMJVWWJLR-UHFFFAOYSA-N
XLogP3.96
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole?
The IUPAC name of 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole (CID 57404829) is 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole.
What is the SMILES notation for 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole?
The canonical SMILES for 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole is FCCN1CCC(c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC1.
What is the InChIKey of 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole?
The InChIKey is SQWSHJMJVWWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c23-11-14-28-12-9-17(10-13-28)16-5-7-18(8-6-16)29-15-21(25-27-29)22-19-3-1-2-4-20(19)24-26-22/h1-8,15,17H,9-14H2,(H,24,26).
What are the key properties of 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole?
3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole has a molecular weight of 390.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[1-(2-fluoroethyl)piperidin-4-yl]phenyl]triazol-4-yl]-1H-indazole is sourced from PubChem (CID 57404829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).