2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol

C25H28F2N6O2 — CID 154598755

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2F)cnn1
InChIInChI=1S/C25H28F2N6O2/c1-24-7-8-25(2,32-24)12-15(11-24)33(3)19-6-5-17(29-30-19)21-18(34)10-16(22(26)23(21)27)14-9-20(35-4)31-28-13-14/h5-6,9-10,13,15,32,34H,7-8,11-12H2,1-4H3/t15?,24-,25+
InChIKeyILOKKXFYKMMMCJ-AXQSTREZSA-N
MW482.54 g/mol
LogP4.09
Rot. Bonds5

About 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154598755) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID154598755
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2F)cnn1
InChIInChI=1S/C25H28F2N6O2/c1-24-7-8-25(2,32-24)12-15(11-24)33(3)19-6-5-17(29-30-19)21-18(34)10-16(22(26)23(21)27)14-9-20(35-4)31-28-13-14/h5-6,9-10,13,15,32,34H,7-8,11-12H2,1-4H3/t15?,24-,25+
InChIKeyILOKKXFYKMMMCJ-AXQSTREZSA-N
XLogP4.09
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol with MolForge

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Related Compounds

CID 162644974
CID 162644974
CID 136598218
CID 136598218
CID 137464784
CID 137464784
CID 162649625
CID 162649625
CID 162676714
CID 162676714
CID 86710625
CID 86710625
CID 86710670
CID 86710670
CID 86710717
CID 86710717
CID 86710720
CID 86710720
CID 89971569
CID 89971569
CID 136253068
CID 136253068
CID 136253082
CID 136253082

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154598755) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2F)cnn1.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol?
The InChIKey is ILOKKXFYKMMMCJ-AXQSTREZSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-24-7-8-25(2,32-24)12-15(11-24)33(3)19-6-5-17(29-30-19)21-18(34)10-16(22(26)23(21)27)14-9-20(35-4)31-28-13-14/h5-6,9-10,13,15,32,34H,7-8,11-12H2,1-4H3/t15?,24-,25+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 482.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154598755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).