2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H25FN6O2 — CID 166586733

IUPAC2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2COC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-10-14(9-24-28)13-3-4-16(20(30)7-13)17-5-6-21(27-26-17)29(2)19-8-15-11-31-12-18(25-15)22(19)23/h3-7,9-10,15,18-19,22,25,30H,8,11-12H2,1-2H3/t15-,18-,19+,22-/m0/s1
InChIKeyTYFVJAYSOAFIQA-XCRNZQRYSA-N
MW424.48 g/mol
LogP2.15
Rot. Bonds4

About 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 166586733) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID166586733
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2COC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-10-14(9-24-28)13-3-4-16(20(30)7-13)17-5-6-21(27-26-17)29(2)19-8-15-11-31-12-18(25-15)22(19)23/h3-7,9-10,15,18-19,22,25,30H,8,11-12H2,1-2H3/t15-,18-,19+,22-/m0/s1
InChIKeyTYFVJAYSOAFIQA-XCRNZQRYSA-N
XLogP2.15
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 166586733) is 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2COC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is TYFVJAYSOAFIQA-XCRNZQRYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-28-10-14(9-24-28)13-3-4-16(20(30)7-13)17-5-6-21(27-26-17)29(2)19-8-15-11-31-12-18(25-15)22(19)23/h3-7,9-10,15,18-19,22,25,30H,8,11-12H2,1-2H3/t15-,18-,19+,22-/m0/s1.
What are the key properties of 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 424.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 166586733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).