5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C32H31F3IN3O3Si — CID 89409985

IUPAC5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(CI)nc21
InChIInChI=1S/C32H31F3IN3O3Si/c1-43(2,3)16-15-41-20-39-14-13-27-29(18-23(19-36)37-30(27)39)42-28-12-6-9-24-25(28)10-5-11-26(24)31(40)38-22-8-4-7-21(17-22)32(33,34)35/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,38,40)
InChIKeyUQCBOUCLOXDICS-UHFFFAOYSA-N
MW717.60 g/mol
LogP9.50
Rot. Bonds10

About 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 89409985) has the molecular formula C32H31F3IN3O3Si and a molecular weight of 717.60 g/mol. Its IUPAC name is 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID89409985
Molecular FormulaC32H31F3IN3O3Si
Molecular Weight717.60 g/mol
Exact Mass717.11
IUPAC Name5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(CI)nc21
InChIInChI=1S/C32H31F3IN3O3Si/c1-43(2,3)16-15-41-20-39-14-13-27-29(18-23(19-36)37-30(27)39)42-28-12-6-9-24-25(28)10-5-11-26(24)31(40)38-22-8-4-7-21(17-22)32(33,34)35/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,38,40)
InChIKeyUQCBOUCLOXDICS-UHFFFAOYSA-N
XLogP9.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.60
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 89409985) is 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(CI)nc21.
What is the InChIKey of 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is UQCBOUCLOXDICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3IN3O3Si/c1-43(2,3)16-15-41-20-39-14-13-27-29(18-23(19-36)37-30(27)39)42-28-12-6-9-24-25(28)10-5-11-26(24)31(40)38-22-8-4-7-21(17-22)32(33,34)35/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,38,40).
What are the key properties of 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 717.60 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(iodomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 89409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).