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

C17H19F3N4O2S — CID 52950044

IUPAC4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C
InChIInChI=1S/C17H19F3N4O2S/c1-8-9(2)27-16(13(8)15(21)26)22-12(25)7-24-11-6-4-3-5-10(11)14(23-24)17(18,19)20/h3-7H2,1-2H3,(H2,21,26)(H,22,25)
InChIKeyAGJGVBDJFQHVJI-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.20
Rot. Bonds4

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

4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 52950044) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID52950044
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C
InChIInChI=1S/C17H19F3N4O2S/c1-8-9(2)27-16(13(8)15(21)26)22-12(25)7-24-11-6-4-3-5-10(11)14(23-24)17(18,19)20/h3-7H2,1-2H3,(H2,21,26)(H,22,25)
InChIKeyAGJGVBDJFQHVJI-UHFFFAOYSA-N
XLogP3.20
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide with MolForge

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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 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 52950044) is 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide is Cc1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is AGJGVBDJFQHVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-8-9(2)27-16(13(8)15(21)26)22-12(25)7-24-11-6-4-3-5-10(11)14(23-24)17(18,19)20/h3-7H2,1-2H3,(H2,21,26)(H,22,25).
What are the key properties of 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide?
4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 52950044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).