6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

C31H39F3N4OSi — CID 59593309

About 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 59593309) has the molecular formula C31H39F3N4OSi and a molecular weight of 568.76 g/mol. Its IUPAC name is 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
• PubChem CID: 59593309
• Molecular Formula: C31H39F3N4OSi
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.28
• IUPAC Name: 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
• SMILES: COc1nc(NCc2ccc(C(F)(F)F)cc2)ccc1Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2ncccc12
• InChI: InChI=1S/C31H39F3N4OSi/c1-20(2)40(21(3)4,22(5)6)38-19-25(27-9-8-16-35-29(27)38)17-24-12-15-28(37-30(24)39-7)36-18-23-10-13-26(14-11-23)31(32,33)34/h8-16,19-22H,17-18H2,1-7H3,(H,36,37)
• InChIKey: XHNDLZUSXOTJJS-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
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 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?

The IUPAC name of 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 59593309) is 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

What is the SMILES notation for 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?

The canonical SMILES for 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is COc1nc(NCc2ccc(C(F)(F)F)cc2)ccc1Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2ncccc12.

What is the InChIKey of 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?

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

What are the key properties of 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?

6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 568.76 g/mol, XLogP of 8.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 59593309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).