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

C39H36F6N8O9S2 — CID 159356932

IUPAC5-(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
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=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/C24H26F3N5O6S.C15H10F3N3O3S/c1-23(2,3)38-22(36)29-11-16(21(35)37-4)31-20(34)18-14(24(25,26)27)8-17(39-18)19(33)28-9-12-6-5-7-15-13(12)10-30-32-15;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/h5-8,10,16H,9,11H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,31,34);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24)/t16-;/m0./s1
InChIKeyLIAUIVHMISWUSW-NTISSMGPSA-N
MW938.89 g/mol
LogP6.64
Rot. Bonds12

About 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

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 (PubChem CID 159356932) has the molecular formula C39H36F6N8O9S2 and a molecular weight of 938.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID159356932
Molecular FormulaC39H36F6N8O9S2
Molecular Weight938.89 g/mol
Exact Mass938.20
IUPAC Name5-(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
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=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/C24H26F3N5O6S.C15H10F3N3O3S/c1-23(2,3)38-22(36)29-11-16(21(35)37-4)31-20(34)18-14(24(25,26)27)8-17(39-18)19(33)28-9-12-6-5-7-15-13(12)10-30-32-15;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/h5-8,10,16H,9,11H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,31,34);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24)/t16-;/m0./s1
InChIKeyLIAUIVHMISWUSW-NTISSMGPSA-N
XLogP6.64
TPSA246.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500938.89
LogP ≤ 56.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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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
(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
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
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 68271249
methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 77430668
methyl 3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 77447433
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=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 (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LIAUIVHMISWUSW-NTISSMGPSA-N. The full InChI is InChI=1S/C24H26F3N5O6S.C15H10F3N3O3S/c1-23(2,3)38-22(36)29-11-16(21(35)37-4)31-20(34)18-14(24(25,26)27)8-17(39-18)19(33)28-9-12-6-5-7-15-13(12)10-30-32-15;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/h5-8,10,16H,9,11H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,31,34);1-4,6H,5H2,(H,19,22)(H,20,21)(H,23,24)/t16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 938.89 g/mol, XLogP of 6.64, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159356932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).