tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate

C26H27FN6O3S — CID 159627679

About tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate (PubChem CID 159627679) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate
• PubChem CID: 159627679
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1(c2ncccc2F)CCC1)c1ccc(-c2ccc(C3=NCC(=O)N3)s2)nn1
• InChI: InChI=1S/C26H27FN6O3S/c1-25(2,3)36-24(35)33(15-26(11-5-12-26)22-16(27)6-4-13-28-22)20-10-7-17(31-32-20)18-8-9-19(37-18)23-29-14-21(34)30-23/h4,6-10,13H,5,11-12,14-15H2,1-3H3,(H,29,30,34)
• InChIKey: PXQDOVHJKTXTRN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 109.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate (CID 159627679) is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate is CC(C)(C)OC(=O)N(CC1(c2ncccc2F)CCC1)c1ccc(-c2ccc(C3=NCC(=O)N3)s2)nn1.

What is the InChIKey of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate?

The InChIKey is PXQDOVHJKTXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-25(2,3)36-24(35)33(15-26(11-5-12-26)22-16(27)6-4-13-28-22)20-10-7-17(31-32-20)18-8-9-19(37-18)23-29-14-21(34)30-23/h4,6-10,13H,5,11-12,14-15H2,1-3H3,(H,29,30,34).

What are the key properties of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate?

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(5-oxo-1,4-dihydroimidazol-2-yl)thiophen-2-yl]pyridazin-3-yl]carbamate is sourced from PubChem (CID 159627679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).