N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine

C26H21FN4O2S — CID 122591062

IUPACN-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1
InChIInChI=1S/C26H21FN4O2S/c1-34(32,33)22-13-20(16-28-17-22)24-14-25(29-15-18-6-3-2-4-7-18)26-23(10-11-31(26)30-24)19-8-5-9-21(27)12-19/h2-14,16-17,29H,15H2,1H3
InChIKeyMJIOBYMJRWZEKN-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.22
Rot. Bonds6

About N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine

N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 122591062) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine
PubChem CID122591062
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1
InChIInChI=1S/C26H21FN4O2S/c1-34(32,33)22-13-20(16-28-17-22)24-14-25(29-15-18-6-3-2-4-7-18)26-23(10-11-31(26)30-24)19-8-5-9-21(27)12-19/h2-14,16-17,29H,15H2,1H3
InChIKeyMJIOBYMJRWZEKN-UHFFFAOYSA-N
XLogP5.22
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine (CID 122591062) is N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine is CS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1.
What is the InChIKey of N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is MJIOBYMJRWZEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-34(32,33)22-13-20(16-28-17-22)24-14-25(29-15-18-6-3-2-4-7-18)26-23(10-11-31(26)30-24)19-8-5-9-21(27)12-19/h2-14,16-17,29H,15H2,1H3.
What are the key properties of N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine?
N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 472.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 122591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).