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

C21H23FN6O2 — CID 154676883

IUPAC2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)[C@H]1C[C@@H]2COC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O2/c1-28(18-9-13-10-30-11-17(24-13)21(18)22)20-5-4-16(26-27-20)14-3-2-12(8-19(14)29)15-6-7-23-25-15/h2-8,13,17-18,21,24,29H,9-11H2,1H3,(H,23,25)/t13-,17-,18+,21-/m1/s1
InChIKeyUDPCCEIJVMZNEW-BQSVUJTJSA-N
MW410.45 g/mol
LogP2.14
Rot. Bonds4

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

2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol (PubChem CID 154676883) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol
PubChem CID154676883
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)[C@H]1C[C@@H]2COC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O2/c1-28(18-9-13-10-30-11-17(24-13)21(18)22)20-5-4-16(26-27-20)14-3-2-12(8-19(14)29)15-6-7-23-25-15/h2-8,13,17-18,21,24,29H,9-11H2,1H3,(H,23,25)/t13-,17-,18+,21-/m1/s1
InChIKeyUDPCCEIJVMZNEW-BQSVUJTJSA-N
XLogP2.14
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol (CID 154676883) is 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol is CN(c1ccc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)[C@H]1C[C@@H]2COC[C@@H](N2)[C@H]1F.
What is the InChIKey of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol?
The InChIKey is UDPCCEIJVMZNEW-BQSVUJTJSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-28(18-9-13-10-30-11-17(24-13)21(18)22)20-5-4-16(26-27-20)14-3-2-12(8-19(14)29)15-6-7-23-25-15/h2-8,13,17-18,21,24,29H,9-11H2,1H3,(H,23,25)/t13-,17-,18+,21-/m1/s1.
What are the key properties of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol?
2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol has a molecular weight of 410.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-5-yl)phenol is sourced from PubChem (CID 154676883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).