1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

C32H26F6N6O7S2 — CID 159597177

IUPAC1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ncc12
InChIInChI=1S/C16H12F3N3O3S.C8H5F3O4S.C8H9N3/c1-25-15(24)13-10(16(17,18)19)5-12(26-13)14(23)20-6-8-3-2-4-11-9(8)7-21-22-11;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13;9-4-6-2-1-3-8-7(6)5-10-11-8/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);2H,1H3,(H,12,13);1-3,5H,4,9H2,(H,10,11)
InChIKeyMKZRYNQMYXWMOT-UHFFFAOYSA-N
MW784.72 g/mol
LogP6.63
Rot. Bonds7

About 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate

1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 159597177) has the molecular formula C32H26F6N6O7S2 and a molecular weight of 784.72 g/mol. Its IUPAC name is 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID159597177
Molecular FormulaC32H26F6N6O7S2
Molecular Weight784.72 g/mol
Exact Mass784.12
IUPAC Name1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ncc12
InChIInChI=1S/C16H12F3N3O3S.C8H5F3O4S.C8H9N3/c1-25-15(24)13-10(16(17,18)19)5-12(26-13)14(23)20-6-8-3-2-4-11-9(8)7-21-22-11;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13;9-4-6-2-1-3-8-7(6)5-10-11-8/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);2H,1H3,(H,12,13);1-3,5H,4,9H2,(H,10,11)
InChIKeyMKZRYNQMYXWMOT-UHFFFAOYSA-N
XLogP6.63
TPSA202.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

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
(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
(S)-3-Amino-2-({5-[(1H-indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 86671263
(2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 157399702
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 157771795
methyl (2S)-3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 157997120
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158620567
5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159356932
5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159454313
5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159480342

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (CID 159597177) is 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C(F)(F)F.COC(=O)c1sc(C(=O)O)cc1C(F)(F)F.NCc1cccc2[nH]ncc12.
What is the InChIKey of 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is MKZRYNQMYXWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S.C8H5F3O4S.C8H9N3/c1-25-15(24)13-10(16(17,18)19)5-12(26-13)14(23)20-6-8-3-2-4-11-9(8)7-21-22-11;1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13;9-4-6-2-1-3-8-7(6)5-10-11-8/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);2H,1H3,(H,12,13);1-3,5H,4,9H2,(H,10,11).
What are the key properties of 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 784.72 g/mol, XLogP of 6.63, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 159597177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).