methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

C21H19F6N5O6S — CID 86671263

IUPACmethyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N5O4S.C2HF3O2/c1-31-18(30)13(6-23)26-17(29)15-11(19(20,21)22)5-14(32-15)16(28)24-7-9-3-2-4-12-10(9)8-25-27-12;3-2(4,5)1(6)7/h2-5,8,13H,6-7,23H2,1H3,(H,24,28)(H,25,27)(H,26,29);(H,6,7)/t13-;/m0./s1
InChIKeyVVCXYDRXFMFIID-ZOWNYOTGSA-N
MW583.47 g/mol
LogP2.44
Rot. Bonds7

About methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 86671263) has the molecular formula C21H19F6N5O6S and a molecular weight of 583.47 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID86671263
Molecular FormulaC21H19F6N5O6S
Molecular Weight583.47 g/mol
Exact Mass583.10
IUPAC Namemethyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N5O4S.C2HF3O2/c1-31-18(30)13(6-23)26-17(29)15-11(19(20,21)22)5-14(32-15)16(28)24-7-9-3-2-4-12-10(9)8-25-27-12;3-2(4,5)1(6)7/h2-5,8,13H,6-7,23H2,1H3,(H,24,28)(H,25,27)(H,26,29);(H,6,7)/t13-;/m0./s1
InChIKeyVVCXYDRXFMFIID-ZOWNYOTGSA-N
XLogP2.44
TPSA176.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 86671263) is methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is VVCXYDRXFMFIID-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H18F3N5O4S.C2HF3O2/c1-31-18(30)13(6-23)26-17(29)15-11(19(20,21)22)5-14(32-15)16(28)24-7-9-3-2-4-12-10(9)8-25-27-12;3-2(4,5)1(6)7/h2-5,8,13H,6-7,23H2,1H3,(H,24,28)(H,25,27)(H,26,29);(H,6,7)/t13-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 583.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).