N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

C30H37F3N4OSi — CID 59593366

About N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 59593366) has the molecular formula C30H37F3N4OSi and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
• PubChem CID: 59593366
• Molecular Formula: C30H37F3N4OSi
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
• SMILES: CC(C)[Si](Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1)(C(C)C)C(C)C
• InChI: InChI=1S/C30H37F3N4OSi/c1-19(2)39(20(3)4,21(5)6)38-26-14-27-24(17-36-29(27)37-18-26)13-23-9-12-28(35-16-23)34-15-22-7-10-25(11-8-22)30(31,32)33/h7-12,14,16-21H,13,15H2,1-6H3,(H,34,35)(H,36,37)
• InChIKey: DJRXXWPIAVKDBH-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?

The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 59593366) is N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

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

The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is CC(C)[Si](Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1)(C(C)C)C(C)C.

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

The InChIKey is DJRXXWPIAVKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4OSi/c1-19(2)39(20(3)4,21(5)6)38-26-14-27-24(17-36-29(27)37-18-26)13-23-9-12-28(35-16-23)34-15-22-7-10-25(11-8-22)30(31,32)33/h7-12,14,16-21H,13,15H2,1-6H3,(H,34,35)(H,36,37).

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

N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 554.73 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 59593366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).