2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide

C30H31FN6O2Si — CID 162687643

IUPAC2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)c(-c2ccccn2)c2nnccc21
InChIInChI=1S/C30H31FN6O2Si/c1-40(2,3)17-16-39-20-37-25-12-15-34-36-29(25)28(24-6-4-5-13-32-24)30(37)22-11-14-33-26(19-22)35-27(38)18-21-7-9-23(31)10-8-21/h4-15,19H,16-18,20H2,1-3H3,(H,33,35,38)
InChIKeyTUULMKVKRIYZSN-UHFFFAOYSA-N
MW554.70 g/mol
LogP6.19
Rot. Bonds10

About 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide

2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide (PubChem CID 162687643) has the molecular formula C30H31FN6O2Si and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide
PubChem CID162687643
Molecular FormulaC30H31FN6O2Si
Molecular Weight554.70 g/mol
Exact Mass554.23
IUPAC Name2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)c(-c2ccccn2)c2nnccc21
InChIInChI=1S/C30H31FN6O2Si/c1-40(2,3)17-16-39-20-37-25-12-15-34-36-29(25)28(24-6-4-5-13-32-24)30(37)22-11-14-33-26(19-22)35-27(38)18-21-7-9-23(31)10-8-21/h4-15,19H,16-18,20H2,1-3H3,(H,33,35,38)
InChIKeyTUULMKVKRIYZSN-UHFFFAOYSA-N
XLogP6.19
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide (CID 162687643) is 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide is C[Si](C)(C)CCOCn1c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)c(-c2ccccn2)c2nnccc21.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide?
The InChIKey is TUULMKVKRIYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2Si/c1-40(2,3)17-16-39-20-37-25-12-15-34-36-29(25)28(24-6-4-5-13-32-24)30(37)22-11-14-33-26(19-22)35-27(38)18-21-7-9-23(31)10-8-21/h4-15,19H,16-18,20H2,1-3H3,(H,33,35,38).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide?
2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide has a molecular weight of 554.70 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162687643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).