3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide

C25H27FN4OS — CID 24936731

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIInChI=1S/C25H27FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-16,21H,13H2,1-4H3,(H,27,29,31)
InChIKeyUXBPOYVXZPAMDK-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.42
Rot. Bonds7

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 24936731) has the molecular formula C25H27FN4OS and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide
PubChem CID24936731
Molecular FormulaC25H27FN4OS
Molecular Weight450.58 g/mol
Exact Mass450.19
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIInChI=1S/C25H27FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-16,21H,13H2,1-4H3,(H,27,29,31)
InChIKeyUXBPOYVXZPAMDK-UHFFFAOYSA-N
XLogP6.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide (CID 24936731) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide is CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide?
The InChIKey is UXBPOYVXZPAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-16,21H,13H2,1-4H3,(H,27,29,31).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 450.58 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 24936731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).