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

C28H25FN4OS — CID 24936727

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
SMILESCc1csc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C28H25FN4OS/c1-18-17-35-27(31-18)32-26(34)28(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-30-33(24)23-12-10-22(29)11-13-23/h4-17,25H,1-3H3,(H,31,32,34)
InChIKeyJFLPTBNGLMBWPI-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.73
Rot. Bonds6

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

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide (PubChem CID 24936727) has the molecular formula C28H25FN4OS and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
PubChem CID24936727
Molecular FormulaC28H25FN4OS
Molecular Weight484.60 g/mol
Exact Mass484.17
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
SMILESCc1csc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C28H25FN4OS/c1-18-17-35-27(31-18)32-26(34)28(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-30-33(24)23-12-10-22(29)11-13-23/h4-17,25H,1-3H3,(H,31,32,34)
InChIKeyJFLPTBNGLMBWPI-UHFFFAOYSA-N
XLogP6.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.73
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-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide (CID 24936727) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide is Cc1csc(NC(=O)C(C)(C)C(c2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)n1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide?
The InChIKey is JFLPTBNGLMBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4OS/c1-18-17-35-27(31-18)32-26(34)28(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-30-33(24)23-12-10-22(29)11-13-23/h4-17,25H,1-3H3,(H,31,32,34).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide has a molecular weight of 484.60 g/mol, XLogP of 6.73, 6 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-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 24936727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).