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

C62H53F9N10O10 — CID 172875033

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

bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid) (PubChem CID 172875033) has the molecular formula C62H53F9N10O10 and a molecular weight of 1269.15 g/mol. Its IUPAC name is bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine);tris(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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 172875033
• Molecular Formula: C62H53F9N10O10
• Molecular Weight: 1269.15 g/mol
• Exact Mass: 1268.38
• IUPAC Name: bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C28H25N5O2.3C2HF3O2/c2*1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26;3*3-2(4,5)1(6)7/h2*2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33);3*(H,6,7)/t2*21-;;;/m00.../s1
• InChIKey: VFRFGGXJYSQERJ-QJOPACOMSA-N
• XLogP: 13.15
• TPSA: 323.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.15
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-(1H-indol-3-yl)propan-2-amine);tris(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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid) (CID 172875033) is bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine);tris(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-(1H-indol-3-yl)propan-2-amine);tris(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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid) is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12.O=C(O)C(F)(F)F.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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VFRFGGXJYSQERJ-QJOPACOMSA-N. The full InChI is InChI=1S/2C28H25N5O2.3C2HF3O2/c2*1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26;3*3-2(4,5)1(6)7/h2*2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33);3*(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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid)?

bis((2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1269.15 g/mol, XLogP of 13.15, 14 rotatable bonds, 9 hydrogen bond donors, and 13 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-(1H-indol-3-yl)propan-2-amine);tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172875033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).