2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide

C29H27FN4OS — CID 88883657

IUPAC2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(CC)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN4OS/c1-3-29(4-2,27(35)33-28-31-16-17-36-28)26(20-8-6-5-7-9-20)21-10-15-25-22(18-21)19-32-34(25)24-13-11-23(30)12-14-24/h5-19,26H,3-4H2,1-2H3,(H,31,33,35)
InChIKeyUIUSFOOPMOHJCH-UHFFFAOYSA-N
MW498.63 g/mol
LogP7.20
Rot. Bonds8

About 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide

2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 88883657) has the molecular formula C29H27FN4OS and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID88883657
Molecular FormulaC29H27FN4OS
Molecular Weight498.63 g/mol
Exact Mass498.19
IUPAC Name2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(CC)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN4OS/c1-3-29(4-2,27(35)33-28-31-16-17-36-28)26(20-8-6-5-7-9-20)21-10-15-25-22(18-21)19-32-34(25)24-13-11-23(30)12-14-24/h5-19,26H,3-4H2,1-2H3,(H,31,33,35)
InChIKeyUIUSFOOPMOHJCH-UHFFFAOYSA-N
XLogP7.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide (CID 88883657) is 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide is CCC(CC)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is UIUSFOOPMOHJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4OS/c1-3-29(4-2,27(35)33-28-31-16-17-36-28)26(20-8-6-5-7-9-20)21-10-15-25-22(18-21)19-32-34(25)24-13-11-23(30)12-14-24/h5-19,26H,3-4H2,1-2H3,(H,31,33,35).
What are the key properties of 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide?
2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 498.63 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 88883657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).