N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C20H25FN4O3Si — CID 59304997

IUPACN-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1F)c1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C20H25FN4O3Si/c1-23(19-6-5-15(25(26)27)13-17(19)21)18-7-9-22-20-16(18)8-10-24(20)14-28-11-12-29(2,3)4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyCCKAKPZSNDGFKP-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.16
Rot. Bonds8

About N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 59304997) has the molecular formula C20H25FN4O3Si and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID59304997
Molecular FormulaC20H25FN4O3Si
Molecular Weight416.53 g/mol
Exact Mass416.17
IUPAC NameN-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1F)c1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C20H25FN4O3Si/c1-23(19-6-5-15(25(26)27)13-17(19)21)18-7-9-22-20-16(18)8-10-24(20)14-28-11-12-29(2,3)4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyCCKAKPZSNDGFKP-UHFFFAOYSA-N
XLogP5.16
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 59304997) is N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CN(c1ccc([N+](=O)[O-])cc1F)c1ccnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is CCKAKPZSNDGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3Si/c1-23(19-6-5-15(25(26)27)13-17(19)21)18-7-9-22-20-16(18)8-10-24(20)14-28-11-12-29(2,3)4/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 416.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-nitrophenyl)-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 59304997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).