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

C31H22F6N6O6S2 — CID 159480342

IUPAC5-(1H-indazol-4-ylmethylcarbamoyl)-3-(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.O=C(NCc1cccc2[nH]ncc12)c1cc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C16H12F3N3O3S.C15H10F3N3O3S/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;16-15(17,18)9-4-11(25-12(9)14(23)24)13(22)19-5-7-2-1-3-10-8(7)6-20-21-10/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyLWXPRLZGQMGNAA-UHFFFAOYSA-N
MW752.67 g/mol
LogP6.63
Rot. Bonds8

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

5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 159480342) has the molecular formula C31H22F6N6O6S2 and a molecular weight of 752.67 g/mol. Its IUPAC name is 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID159480342
Molecular FormulaC31H22F6N6O6S2
Molecular Weight752.67 g/mol
Exact Mass752.09
IUPAC Name5-(1H-indazol-4-ylmethylcarbamoyl)-3-(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.O=C(NCc1cccc2[nH]ncc12)c1cc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C16H12F3N3O3S.C15H10F3N3O3S/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;16-15(17,18)9-4-11(25-12(9)14(23)24)13(22)19-5-7-2-1-3-10-8(7)6-20-21-10/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyLWXPRLZGQMGNAA-UHFFFAOYSA-N
XLogP6.63
TPSA179.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.67
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate (CID 159480342) is 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(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.O=C(NCc1cccc2[nH]ncc12)c1cc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is LWXPRLZGQMGNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S.C15H10F3N3O3S/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;16-15(17,18)9-4-11(25-12(9)14(23)24)13(22)19-5-7-2-1-3-10-8(7)6-20-21-10/h2-5,7H,6H2,1H3,(H,20,23)(H,21,22);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate?
5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 752.67 g/mol, XLogP of 6.63, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 159480342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).