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

C19H21F3N4O2S — CID 1129730

IUPAC2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27)
InChIKeyHEUYOAFFVFTPOW-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.46
Rot. Bonds4

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

2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1129730) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1129730
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27)
InChIKeyHEUYOAFFVFTPOW-UHFFFAOYSA-N
XLogP3.46
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetamido)-4,5,6,7 tetrahydrobenzo(b)thiophene-3-carboxamide
CID 24967421
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 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1129730) is 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HEUYOAFFVFTPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27).
What are the key properties of 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1129730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).