4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid

C35H30F3N5O4 — CID 171930339

About 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid

4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 171930339) has the molecular formula C35H30F3N5O4 and a molecular weight of 641.65 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid
• PubChem CID: 171930339
• Molecular Formula: C35H30F3N5O4
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.22
• IUPAC Name: 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid
• SMILES: CC(NCc1ccc(-c2nc3ccnc(-c4cn[nH]c4)c3cc2-c2ccccc2)cc1)C(O)c1ccc(O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H29N5O2.C2HF3O2/c1-21(33(40)25-11-13-27(39)14-12-25)35-18-22-7-9-24(10-8-22)32-28(23-5-3-2-4-6-23)17-29-30(38-32)15-16-34-31(29)26-19-36-37-20-26;3-2(4,5)1(6)7/h2-17,19-21,33,35,39-40H,18H2,1H3,(H,36,37);(H,6,7)
• InChIKey: SSGCHOXCVCHBQY-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 144.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid (CID 171930339) is 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid is CC(NCc1ccc(-c2nc3ccnc(-c4cn[nH]c4)c3cc2-c2ccccc2)cc1)C(O)c1ccc(O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid?

The InChIKey is SSGCHOXCVCHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2.C2HF3O2/c1-21(33(40)25-11-13-27(39)14-12-25)35-18-22-7-9-24(10-8-22)32-28(23-5-3-2-4-6-23)17-29-30(38-32)15-16-34-31(29)26-19-36-37-20-26;3-2(4,5)1(6)7/h2-17,19-21,33,35,39-40H,18H2,1H3,(H,36,37);(H,6,7).

What are the key properties of 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid?

4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 641.65 g/mol, XLogP of 6.90, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-hydroxy-2-[[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]methylamino]propyl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).