N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide

C25H27F2N5O2 — CID 89420539

IUPACN-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
SMILESCC(C)(O)CN(C=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/C25H27F2N5O2/c1-24(2,34)15-32(16-33)19-6-3-5-17(11-19)21-8-9-22(31-30-21)29-14-25(12-18(26)13-25)23-20(27)7-4-10-28-23/h3-11,16,18,34H,12-15H2,1-2H3,(H,29,31)
InChIKeyUNGNCJTVSBDNGR-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.89
Rot. Bonds9

About N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide

N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide (PubChem CID 89420539) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide.

Molecular Properties

Compound NameN-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
PubChem CID89420539
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC NameN-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
SMILESCC(C)(O)CN(C=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/C25H27F2N5O2/c1-24(2,34)15-32(16-33)19-6-3-5-17(11-19)21-8-9-22(31-30-21)29-14-25(12-18(26)13-25)23-20(27)7-4-10-28-23/h3-11,16,18,34H,12-15H2,1-2H3,(H,29,31)
InChIKeyUNGNCJTVSBDNGR-UHFFFAOYSA-N
XLogP3.89
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide?
The IUPAC name of N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide (CID 89420539) is N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide.
What is the SMILES notation for N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide?
The canonical SMILES for N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide is CC(C)(O)CN(C=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.
What is the InChIKey of N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide?
The InChIKey is UNGNCJTVSBDNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-24(2,34)15-32(16-33)19-6-3-5-17(11-19)21-8-9-22(31-30-21)29-14-25(12-18(26)13-25)23-20(27)7-4-10-28-23/h3-11,16,18,34H,12-15H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide?
N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide has a molecular weight of 467.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide is sourced from PubChem (CID 89420539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).