N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine

C26H31FN6O3 — CID 175852627

IUPACN-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
SMILESCOCOc1cc(-c2cnnc(OC)c2)c(F)cc1-c1ccc(N2CCC(C)(NC3CCC3)C2)nn1
InChIInChI=1S/C26H31FN6O3/c1-26(29-18-5-4-6-18)9-10-33(15-26)24-8-7-22(30-31-24)20-12-21(27)19(13-23(20)36-16-34-2)17-11-25(35-3)32-28-14-17/h7-8,11-14,18,29H,4-6,9-10,15-16H2,1-3H3
InChIKeyJFJSRKHOLLSDHU-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.84
Rot. Bonds9

About N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine

N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine (PubChem CID 175852627) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
PubChem CID175852627
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC NameN-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
SMILESCOCOc1cc(-c2cnnc(OC)c2)c(F)cc1-c1ccc(N2CCC(C)(NC3CCC3)C2)nn1
InChIInChI=1S/C26H31FN6O3/c1-26(29-18-5-4-6-18)9-10-33(15-26)24-8-7-22(30-31-24)20-12-21(27)19(13-23(20)36-16-34-2)17-11-25(35-3)32-28-14-17/h7-8,11-14,18,29H,4-6,9-10,15-16H2,1-3H3
InChIKeyJFJSRKHOLLSDHU-UHFFFAOYSA-N
XLogP3.84
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine?
The IUPAC name of N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine (CID 175852627) is N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine is COCOc1cc(-c2cnnc(OC)c2)c(F)cc1-c1ccc(N2CCC(C)(NC3CCC3)C2)nn1.
What is the InChIKey of N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine?
The InChIKey is JFJSRKHOLLSDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-26(29-18-5-4-6-18)9-10-33(15-26)24-8-7-22(30-31-24)20-12-21(27)19(13-23(20)36-16-34-2)17-11-25(35-3)32-28-14-17/h7-8,11-14,18,29H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine?
N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine has a molecular weight of 494.57 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 175852627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).