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

C22H24F3N5O6S — CID 77430668

IUPACmethyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)NC(CN)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O4S.C2HF3O2/c1-3-11-7-16(30-17(11)19(27)24-15(8-21)20(28)29-2)18(26)22-9-12-5-4-6-14-13(12)10-23-25-14;3-2(4,5)1(6)7/h4-7,10,15H,3,8-9,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27);(H,6,7)
InChIKeyNNGDQOSINRRZKQ-UHFFFAOYSA-N
MW543.52 g/mol
LogP1.98
Rot. Bonds8

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

methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 77430668) has the molecular formula C22H24F3N5O6S and a molecular weight of 543.52 g/mol. Its IUPAC name is methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID77430668
Molecular FormulaC22H24F3N5O6S
Molecular Weight543.52 g/mol
Exact Mass543.14
IUPAC Namemethyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)NC(CN)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O4S.C2HF3O2/c1-3-11-7-16(30-17(11)19(27)24-15(8-21)20(28)29-2)18(26)22-9-12-5-4-6-14-13(12)10-23-25-14;3-2(4,5)1(6)7/h4-7,10,15H,3,8-9,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27);(H,6,7)
InChIKeyNNGDQOSINRRZKQ-UHFFFAOYSA-N
XLogP1.98
TPSA176.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]ethyl]-1H-indazole-6-carboxamide
CID 68071670
(S)-3-Amino-2-({3-chloro-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226469
(S)-2-([5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl]-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid methyl ester
CID 68226482
methyl 2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 68226483
(S)-3-Amino-2-({3-ethyl-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226552
(S)-3-Amino-2-({5-[(1H-indazol-4-ylmethyl)-carbamoyl]-3-isopropyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226562
5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carboxylic acid methyl ester
CID 68226727
5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carboxylic acid
CID 68226765
methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226783
methyl 2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226784
(S)-2-({5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid
CID 68227037
2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68227040

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 77430668) is methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)NC(CN)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NNGDQOSINRRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S.C2HF3O2/c1-3-11-7-16(30-17(11)19(27)24-15(8-21)20(28)29-2)18(26)22-9-12-5-4-6-14-13(12)10-23-25-14;3-2(4,5)1(6)7/h4-7,10,15H,3,8-9,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27);(H,6,7).
What are the key properties of methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 543.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 77430668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).