3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C20H24F3N3O4S — CID 67088083

IUPAC3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(Cc2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C20H24F3N3O4S/c1-4-16-17(19(27)28)18(20(21,22)23)26(24-16)10-12-5-6-13-8-15(9-14(13)7-12)25-31(29,30)11(2)3/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyRYYRIYSLAHVNNZ-HNNXBMFYSA-N
MW459.49 g/mol
LogP3.01
Rot. Bonds7

About 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 67088083) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID67088083
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(Cc2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C20H24F3N3O4S/c1-4-16-17(19(27)28)18(20(21,22)23)26(24-16)10-12-5-6-13-8-15(9-14(13)7-12)25-31(29,30)11(2)3/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyRYYRIYSLAHVNNZ-HNNXBMFYSA-N
XLogP3.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 67088171
N-[(2S)-5-(phenoxymethyl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 141275724
2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
CID 44555609
N-[(2S)-5-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 25014498
N-[5-[(2-chloro-3-pyridinyl)oxymethyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 88851219
N-[5-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 11681775
N-[(2S)-5-(pyridin-4-ylmethoxy)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;hydrochloride
CID 131729713
N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide
CID 44555611
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine
CID 143903712
4-(propan-2-ylsulfonylamino)-N-(4-propylphenyl)piperidine-1-carboxamide
CID 20628957
N-[(2S)-5-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 11638501

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 67088083) is 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1nn(Cc2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RYYRIYSLAHVNNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-4-16-17(19(27)28)18(20(21,22)23)26(24-16)10-12-5-6-13-8-15(9-14(13)7-12)25-31(29,30)11(2)3/h5-7,11,15,25H,4,8-10H2,1-3H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 459.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[(2S)-2-(propan-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 67088083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).