2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol

C26H29F2N5O2 — CID 154598756

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
SMILES[2H]C([2H])([2H])Oc1cc(-c2cc(O)c(-c3ccc(N(C4C[C@]5(C)CC[C@](C)(C4)N5)C([2H])([2H])[2H])nn3)c(F)c2F)ccn1
InChIInChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,32-25)14-16(13-25)33(3)20-6-5-18(30-31-20)22-19(34)12-17(23(27)24(22)28)15-7-10-29-21(11-15)35-4/h5-7,10-12,16,32,34H,8-9,13-14H2,1-4H3/t16?,25-,26+/i3D3,4D3
InChIKeyOEQSUEOWFYNUIC-MJRNKKHLSA-N
MW487.58 g/mol
LogP4.70
Rot. Bonds7

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

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol (PubChem CID 154598756) has the molecular formula C26H29F2N5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
PubChem CID154598756
Molecular FormulaC26H29F2N5O2
Molecular Weight487.58 g/mol
Exact Mass487.27
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
SMILES[2H]C([2H])([2H])Oc1cc(-c2cc(O)c(-c3ccc(N(C4C[C@]5(C)CC[C@](C)(C4)N5)C([2H])([2H])[2H])nn3)c(F)c2F)ccn1
InChIInChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,32-25)14-16(13-25)33(3)20-6-5-18(30-31-20)22-19(34)12-17(23(27)24(22)28)15-7-10-29-21(11-15)35-4/h5-7,10-12,16,32,34H,8-9,13-14H2,1-4H3/t16?,25-,26+/i3D3,4D3
InChIKeyOEQSUEOWFYNUIC-MJRNKKHLSA-N
XLogP4.70
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153066758
2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 154598746
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 154599008
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol
CID 175845532
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154987905
2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 155025616
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167305503
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 166580824
2-[6-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 167369284
2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167305719
6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol
CID 136607508

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol (CID 154598756) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol is [2H]C([2H])([2H])Oc1cc(-c2cc(O)c(-c3ccc(N(C4C[C@]5(C)CC[C@](C)(C4)N5)C([2H])([2H])[2H])nn3)c(F)c2F)ccn1.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol?
The InChIKey is OEQSUEOWFYNUIC-MJRNKKHLSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-25-8-9-26(2,32-25)14-16(13-25)33(3)20-6-5-18(30-31-20)22-19(34)12-17(23(27)24(22)28)15-7-10-29-21(11-15)35-4/h5-7,10-12,16,32,34H,8-9,13-14H2,1-4H3/t16?,25-,26+/i3D3,4D3.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol has a molecular weight of 487.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(trideuteriomethyl)amino]pyridazin-3-yl]-3,4-difluoro-5-[2-(trideuteriomethoxy)-4-pyridinyl]phenol is sourced from PubChem (CID 154598756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).