bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)

C56H50F6N8O8 — CID 172873245

About bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)

bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid) (PubChem CID 172873245) has the molecular formula C56H50F6N8O8 and a molecular weight of 1077.05 g/mol. Its IUPAC name is bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172873245
• Molecular Formula: C56H50F6N8O8
• Molecular Weight: 1077.05 g/mol
• Exact Mass: 1076.37
• IUPAC Name: bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C26H24N4O2.2C2HF3O2/c2*1-17-23-12-19(7-8-25(23)30-29-17)24-13-22(14-28-26(24)20-9-10-31-15-20)32-16-21(27)11-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2*2-10,12-15,21H,11,16,27H2,1H3,(H,29,30);2*(H,6,7)/t2*21-;;/m00../s1
• InChIKey: LCEVCRDUOYRLCO-XYDYARRRSA-N
• XLogP: 11.55
• TPSA: 254.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1077.05
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid) (CID 172873245) is bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid) is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LCEVCRDUOYRLCO-XYDYARRRSA-N. The full InChI is InChI=1S/2C26H24N4O2.2C2HF3O2/c2*1-17-23-12-19(7-8-25(23)30-29-17)24-13-22(14-28-26(24)20-9-10-31-15-20)32-16-21(27)11-18-5-3-2-4-6-18;2*3-2(4,5)1(6)7/h2*2-10,12-15,21H,11,16,27H2,1H3,(H,29,30);2*(H,6,7)/t2*21-;;/m00../s1.

What are the key properties of bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid)?

bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1077.05 g/mol, XLogP of 11.55, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172873245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).