3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

C27H24FN5OS — CID 59252759

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
SMILESCc1nnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIInChI=1S/C27H24FN5OS/c1-17-31-32-26(35-17)30-25(34)27(2,3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-33(23)22-12-10-21(28)11-13-22/h4-16,24H,1-3H3,(H,30,32,34)
InChIKeyZEVKSTGBOPMYLM-UHFFFAOYSA-N
MW485.59 g/mol
LogP6.12
Rot. Bonds6

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide (PubChem CID 59252759) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
PubChem CID59252759
Molecular FormulaC27H24FN5OS
Molecular Weight485.59 g/mol
Exact Mass485.17
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
SMILESCc1nnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1
InChIInChI=1S/C27H24FN5OS/c1-17-31-32-26(35-17)30-25(34)27(2,3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-33(23)22-12-10-21(28)11-13-22/h4-16,24H,1-3H3,(H,30,32,34)
InChIKeyZEVKSTGBOPMYLM-UHFFFAOYSA-N
XLogP6.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide (CID 59252759) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide is Cc1nnc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)s1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The InChIKey is ZEVKSTGBOPMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS/c1-17-31-32-26(35-17)30-25(34)27(2,3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-33(23)22-12-10-21(28)11-13-22/h4-16,24H,1-3H3,(H,30,32,34).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide has a molecular weight of 485.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 59252759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).