1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H20F3N5O2S — CID 25218479

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1
InChIInChI=1S/C20H20F3N5O2S/c1-12(24)18(29)26-11-14-7-8-17(31-14)28-15(9-16(27-28)20(21,22)23)19(30)25-10-13-5-3-2-4-6-13/h2-9,12H,10-11,24H2,1H3,(H,25,30)(H,26,29)/t12-/m0/s1
InChIKeySZXSSTUGMFYLCV-LBPRGKRZSA-N
MW451.47 g/mol
LogP2.85
Rot. Bonds7

About 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218479) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218479
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1
InChIInChI=1S/C20H20F3N5O2S/c1-12(24)18(29)26-11-14-7-8-17(31-14)28-15(9-16(27-28)20(21,22)23)19(30)25-10-13-5-3-2-4-6-13/h2-9,12H,10-11,24H2,1H3,(H,25,30)(H,26,29)/t12-/m0/s1
InChIKeySZXSSTUGMFYLCV-LBPRGKRZSA-N
XLogP2.85
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218479) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SZXSSTUGMFYLCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-12(24)18(29)26-11-14-7-8-17(31-14)28-15(9-16(27-28)20(21,22)23)19(30)25-10-13-5-3-2-4-6-13/h2-9,12H,10-11,24H2,1H3,(H,25,30)(H,26,29)/t12-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).