4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide

C18H21F3N4O2S — CID 52945176

IUPAC4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C(N)=O
InChIInChI=1S/C18H21F3N4O2S/c1-3-10-9(2)28-17(14(10)16(22)27)23-13(26)8-25-12-7-5-4-6-11(12)15(24-25)18(19,20)21/h3-8H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyVOTMTMFRVJPFRQ-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.45
Rot. Bonds5

About 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide

4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 52945176) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID52945176
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C(N)=O
InChIInChI=1S/C18H21F3N4O2S/c1-3-10-9(2)28-17(14(10)16(22)27)23-13(26)8-25-12-7-5-4-6-11(12)15(24-25)18(19,20)21/h3-8H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyVOTMTMFRVJPFRQ-UHFFFAOYSA-N
XLogP3.45
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1129730
2-[({4-[(Ethylamino)methyl]-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 24967783
N-(3-Aminopropyl)-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 49867420
2-[({3-Tert-Butyl-4-[(Methylamino)methyl]-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870038
N-[(3r)-Pyrrolidin-3-Yl]-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46947824
N-[2-(Dimethylamino)ethyl]-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870035
2-[2-(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid (2-methanesulfonylamino-ethyl)-amide
CID 24967418
N-(azetidin-3-yl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24967419
2-[2-(3-Tert-butyl-4-dimethylaminomethylpyrazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 24967422
2-({[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44237734
2-[[2-[4-(Methylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 49800187
2-[[2-[4-(Aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52941496

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 52945176) is 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide is CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C(N)=O.
What is the InChIKey of 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is VOTMTMFRVJPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-3-10-9(2)28-17(14(10)16(22)27)23-13(26)8-25-12-7-5-4-6-11(12)15(24-25)18(19,20)21/h3-8H2,1-2H3,(H2,22,27)(H,23,26).
What are the key properties of 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 52945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).