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

C37H32F4N4O4 — CID 44529749

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

(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529749) has the molecular formula C37H32F4N4O4 and a molecular weight of 672.68 g/mol. Its IUPAC name is (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44529749
• Molecular Formula: C37H32F4N4O4
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.24
• IUPAC Name: (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3OCc3cccc(F)c3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H31FN4O2.C2HF3O2/c1-23-31-18-26(14-15-33(31)40-39-23)32-19-29(41-22-28(37)17-24-8-3-2-4-9-24)20-38-35(32)30-12-5-6-13-34(30)42-21-25-10-7-11-27(36)16-25;3-2(4,5)1(6)7/h2-16,18-20,28H,17,21-22,37H2,1H3,(H,39,40);(H,6,7)/t28-;/m0./s1
• InChIKey: VJKYDGBRAJQXAG-JCOPYZAKSA-N
• XLogP: 7.90
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid (CID 44529749) is (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3OCc3cccc(F)c3)cc12.O=C(O)C(F)(F)F.

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

The InChIKey is VJKYDGBRAJQXAG-JCOPYZAKSA-N. The full InChI is InChI=1S/C35H31FN4O2.C2HF3O2/c1-23-31-18-26(14-15-33(31)40-39-23)32-19-29(41-22-28(37)17-24-8-3-2-4-9-24)20-38-35(32)30-12-5-6-13-34(30)42-21-25-10-7-11-27(36)16-25;3-2(4,5)1(6)7/h2-16,18-20,28H,17,21-22,37H2,1H3,(H,39,40);(H,6,7)/t28-;/m0./s1.

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

(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 672.68 g/mol, XLogP of 7.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).