1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol

C31H39F3N4OSi — CID 66970896

About 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol

1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol (PubChem CID 66970896) has the molecular formula C31H39F3N4OSi and a molecular weight of 568.76 g/mol. Its IUPAC name is 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol.

Molecular Properties

• Compound Name: 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol
• PubChem CID: 66970896
• Molecular Formula: C31H39F3N4OSi
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.28
• IUPAC Name: 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1cc(C(C)(O)c2ccc(NCc3ccc(C(F)(F)F)cc3)nc2)c2cccnc21
• InChI: InChI=1S/C31H39F3N4OSi/c1-20(2)40(21(3)4,22(5)6)38-19-27(26-9-8-16-35-29(26)38)30(7,39)25-14-15-28(37-18-25)36-17-23-10-12-24(13-11-23)31(32,33)34/h8-16,18-22,39H,17H2,1-7H3,(H,36,37)
• InChIKey: BXLLFTIPBPMMAD-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol?

The IUPAC name of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol (CID 66970896) is 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol.

What is the SMILES notation for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol?

The canonical SMILES for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol is CC(C)[Si](C(C)C)(C(C)C)n1cc(C(C)(O)c2ccc(NCc3ccc(C(F)(F)F)cc3)nc2)c2cccnc21.

What is the InChIKey of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol?

The InChIKey is BXLLFTIPBPMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4OSi/c1-20(2)40(21(3)4,22(5)6)38-19-27(26-9-8-16-35-29(26)38)30(7,39)25-14-15-28(37-18-25)36-17-23-10-12-24(13-11-23)31(32,33)34/h8-16,18-22,39H,17H2,1-7H3,(H,36,37).

What are the key properties of 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol?

1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol has a molecular weight of 568.76 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethanol is sourced from PubChem (CID 66970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).