N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C27H34ClFN6O2Si — CID 171781436

IUPACN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C27H34ClFN6O2Si/c1-34(2)12-13-37-27-25(17-24(32-33-27)21-16-19(28)6-7-22(21)29)31-23-8-10-30-26-20(23)9-11-35(26)18-36-14-15-38(3,4)5/h6-11,16-17H,12-15,18H2,1-5H3,(H,30,31,32)
InChIKeyISPSHDUIZWBABP-UHFFFAOYSA-N
MW557.15 g/mol
LogP6.28
Rot. Bonds12

About N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171781436) has the molecular formula C27H34ClFN6O2Si and a molecular weight of 557.15 g/mol. Its IUPAC name is N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID171781436
Molecular FormulaC27H34ClFN6O2Si
Molecular Weight557.15 g/mol
Exact Mass556.22
IUPAC NameN-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C27H34ClFN6O2Si/c1-34(2)12-13-37-27-25(17-24(32-33-27)21-16-19(28)6-7-22(21)29)31-23-8-10-30-26-20(23)9-11-35(26)18-36-14-15-38(3,4)5/h6-11,16-17H,12-15,18H2,1-5H3,(H,30,31,32)
InChIKeyISPSHDUIZWBABP-UHFFFAOYSA-N
XLogP6.28
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.15
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 171781436) is N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CN(C)CCOc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is ISPSHDUIZWBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O2Si/c1-34(2)12-13-37-27-25(17-24(32-33-27)21-16-19(28)6-7-22(21)29)31-23-8-10-30-26-20(23)9-11-35(26)18-36-14-15-38(3,4)5/h6-11,16-17H,12-15,18H2,1-5H3,(H,30,31,32).
What are the key properties of N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 557.15 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-2-fluorophenyl)-3-[2-(dimethylamino)ethoxy]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171781436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).