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

C21H19F6N5O2S — CID 25218480

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C21H19F6N5O2S/c1-11(28)18(33)30-10-13-6-7-17(35-13)32-15(8-16(31-32)21(25,26)27)19(34)29-9-12-4-2-3-5-14(12)20(22,23)24/h2-8,11H,9-10,28H2,1H3,(H,29,34)(H,30,33)/t11-/m0/s1
InChIKeyBWCJWFBGIULJPI-NSHDSACASA-N
MW519.47 g/mol
LogP3.86
Rot. Bonds7

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

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 25218480) has the molecular formula C21H19F6N5O2S and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID25218480
Molecular FormulaC21H19F6N5O2S
Molecular Weight519.47 g/mol
Exact Mass519.12
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C21H19F6N5O2S/c1-11(28)18(33)30-10-13-6-7-17(35-13)32-15(8-16(31-32)21(25,26)27)19(34)29-9-12-4-2-3-5-14(12)20(22,23)24/h2-8,11H,9-10,28H2,1H3,(H,29,34)(H,30,33)/t11-/m0/s1
InChIKeyBWCJWFBGIULJPI-NSHDSACASA-N
XLogP3.86
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.86
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]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 25218480) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is BWCJWFBGIULJPI-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F6N5O2S/c1-11(28)18(33)30-10-13-6-7-17(35-13)32-15(8-16(31-32)21(25,26)27)19(34)29-9-12-4-2-3-5-14(12)20(22,23)24/h2-8,11H,9-10,28H2,1H3,(H,29,34)(H,30,33)/t11-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 3.86, 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]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 25218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).