N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C23H23FN4O2S — CID 56551211

IUPACN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)17-12-19(28(27-17)18-10-5-6-11-25-18)26-22(29)21-14(13-30-4)20-15(24)8-7-9-16(20)31-21/h5-12H,13H2,1-4H3,(H,26,29)
InChIKeyMNAFIVQSVQLDJO-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.32
Rot. Bonds5

About N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 56551211) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID56551211
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)sc2cccc(F)c12
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)17-12-19(28(27-17)18-10-5-6-11-25-18)26-22(29)21-14(13-30-4)20-15(24)8-7-9-16(20)31-21/h5-12H,13H2,1-4H3,(H,26,29)
InChIKeyMNAFIVQSVQLDJO-UHFFFAOYSA-N
XLogP5.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 55507308
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 56550345
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 56531341
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxybenzamide
CID 56531789
2-[4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696380
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 56531405

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 56551211) is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)sc2cccc(F)c12.
What is the InChIKey of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MNAFIVQSVQLDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-23(2,3)17-12-19(28(27-17)18-10-5-6-11-25-18)26-22(29)21-14(13-30-4)20-15(24)8-7-9-16(20)31-21/h5-12H,13H2,1-4H3,(H,26,29).
What are the key properties of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56551211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).