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

C29H23FN4OS — CID 59252851

IUPACN-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
SMILESCC(C)(C(=O)Nc1sccc1C#N)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H23FN4OS/c1-29(2,28(35)33-27-21(17-31)14-15-36-27)26(19-6-4-3-5-7-19)20-8-13-25-22(16-20)18-32-34(25)24-11-9-23(30)10-12-24/h3-16,18,26H,1-2H3,(H,33,35)
InChIKeyUJZZYLZRHLVKKA-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.89
Rot. Bonds6

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

N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide (PubChem CID 59252851) has the molecular formula C29H23FN4OS and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
PubChem CID59252851
Molecular FormulaC29H23FN4OS
Molecular Weight494.60 g/mol
Exact Mass494.16
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
SMILESCC(C)(C(=O)Nc1sccc1C#N)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H23FN4OS/c1-29(2,28(35)33-27-21(17-31)14-15-36-27)26(19-6-4-3-5-7-19)20-8-13-25-22(16-20)18-32-34(25)24-11-9-23(30)10-12-24/h3-16,18,26H,1-2H3,(H,33,35)
InChIKeyUJZZYLZRHLVKKA-UHFFFAOYSA-N
XLogP6.89
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide (CID 59252851) is N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide is CC(C)(C(=O)Nc1sccc1C#N)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide?
The InChIKey is UJZZYLZRHLVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4OS/c1-29(2,28(35)33-27-21(17-31)14-15-36-27)26(19-6-4-3-5-7-19)20-8-13-25-22(16-20)18-32-34(25)24-11-9-23(30)10-12-24/h3-16,18,26H,1-2H3,(H,33,35).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide?
N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide has a molecular weight of 494.60 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide is sourced from PubChem (CID 59252851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).