(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane

C21H21F3N6O2 — CID 167502784

IUPAC(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1nc(-c2ccc(O[C@H]3CC4CC(F)(F)C(C3)N4C)nn2)cc(F)c1-c1cn[nH]c1
InChIInChI=1S/C21H21F3N6O2/c1-30-12-5-13(6-17(30)21(23,24)8-12)32-18-4-3-15(28-29-18)16-7-14(22)19(20(27-16)31-2)11-9-25-26-10-11/h3-4,7,9-10,12-13,17H,5-6,8H2,1-2H3,(H,25,26)/t12?,13-,17?/m0/s1
InChIKeyAUOOWKTWGQBTFK-JZLYGMAVSA-N
MW446.43 g/mol
LogP3.33
Rot. Bonds5

About (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane

(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 167502784) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID167502784
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1nc(-c2ccc(O[C@H]3CC4CC(F)(F)C(C3)N4C)nn2)cc(F)c1-c1cn[nH]c1
InChIInChI=1S/C21H21F3N6O2/c1-30-12-5-13(6-17(30)21(23,24)8-12)32-18-4-3-15(28-29-18)16-7-14(22)19(20(27-16)31-2)11-9-25-26-10-11/h3-4,7,9-10,12-13,17H,5-6,8H2,1-2H3,(H,25,26)/t12?,13-,17?/m0/s1
InChIKeyAUOOWKTWGQBTFK-JZLYGMAVSA-N
XLogP3.33
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane (CID 167502784) is (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane is COc1nc(-c2ccc(O[C@H]3CC4CC(F)(F)C(C3)N4C)nn2)cc(F)c1-c1cn[nH]c1.
What is the InChIKey of (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is AUOOWKTWGQBTFK-JZLYGMAVSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-30-12-5-13(6-17(30)21(23,24)8-12)32-18-4-3-15(28-29-18)16-7-14(22)19(20(27-16)31-2)11-9-25-26-10-11/h3-4,7,9-10,12-13,17H,5-6,8H2,1-2H3,(H,25,26)/t12?,13-,17?/m0/s1.
What are the key properties of (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane?
(3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 446.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-difluoro-3-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 167502784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).