6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate

C52H44Br2Cl2F3N11O7S — CID 160737453

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 160737453) has the molecular formula C52H44Br2Cl2F3N11O7S and a molecular weight of 1254.77 g/mol. Its IUPAC name is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 160737453
• Molecular Formula: C52H44Br2Cl2F3N11O7S
• Molecular Weight: 1254.77 g/mol
• Exact Mass: 1251.08
• IUPAC Name: 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc21.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C17H15ClF3N5O2.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S/c1-16(2,3)28-15(27)26-12-5-4-10(6-9(12)7-23-26)24-14-22-8-11(13(18)25-14)17(19,20)21;1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h4-8H,1-3H3,(H,22,24,25);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12)
• InChIKey: RVDLFKGBLYCOBI-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 234.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.77
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 160737453) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc21.O=C(O)c1cc2ccc(Br)cc2s1.

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The InChIKey is RVDLFKGBLYCOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2.C16H16ClN5O2.C10H8BrNO.C9H5BrO2S/c1-16(2,3)28-15(27)26-12-5-4-10(6-9(12)7-23-26)24-14-22-8-11(13(18)25-14)17(19,20)21;1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h4-8H,1-3H3,(H,22,24,25);4-9H,1-3H3,(H,18,20,21);2-5,12H,1H3;1-4H,(H,11,12).

What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate?

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 1254.77 g/mol, XLogP of 15.53, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 160737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).