N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide

C24H23FN4O2S — CID 44634844

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2S/c1-24(2,3)26-22(30)21(15-12-13-32-14-15)29(17-10-8-16(25)9-11-17)23(31)20-18-6-4-5-7-19(18)27-28-20/h4-14,21H,1-3H3,(H,26,30)(H,27,28)
InChIKeyOGIIIIQVLBQPLO-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide (PubChem CID 44634844) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide
PubChem CID44634844
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2S/c1-24(2,3)26-22(30)21(15-12-13-32-14-15)29(17-10-8-16(25)9-11-17)23(31)20-18-6-4-5-7-19(18)27-28-20/h4-14,21H,1-3H3,(H,26,30)(H,27,28)
InChIKeyOGIIIIQVLBQPLO-UHFFFAOYSA-N
XLogP5.07
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide (CID 44634844) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide?
The InChIKey is OGIIIIQVLBQPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-24(2,3)26-22(30)21(15-12-13-32-14-15)29(17-10-8-16(25)9-11-17)23(31)20-18-6-4-5-7-19(18)27-28-20/h4-14,21H,1-3H3,(H,26,30)(H,27,28).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-fluorophenyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 44634844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).