2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

C21H23FN6O — CID 137464793

IUPAC2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H23FN6O/c1-28(15-6-13-2-3-14(7-15)25-13)21-5-4-19(26-27-21)17-8-18(22)16(9-20(17)29)12-10-23-24-11-12/h4-5,8-11,13-15,25,29H,2-3,6-7H2,1H3,(H,23,24)/t13-,14+,15?
InChIKeyLMDQICHWEMFYOT-YIONKMFJSA-N
MW394.45 g/mol
LogP3.10
Rot. Bonds4

About 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 137464793) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID137464793
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H23FN6O/c1-28(15-6-13-2-3-14(7-15)25-13)21-5-4-19(26-27-21)17-8-18(22)16(9-20(17)29)12-10-23-24-11-12/h4-5,8-11,13-15,25,29H,2-3,6-7H2,1H3,(H,23,24)/t13-,14+,15?
InChIKeyLMDQICHWEMFYOT-YIONKMFJSA-N
XLogP3.10
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 137464793) is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is CN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is LMDQICHWEMFYOT-YIONKMFJSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-28(15-6-13-2-3-14(7-15)25-13)21-5-4-19(26-27-21)17-8-18(22)16(9-20(17)29)12-10-23-24-11-12/h4-5,8-11,13-15,25,29H,2-3,6-7H2,1H3,(H,23,24)/t13-,14+,15?.
What are the key properties of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 394.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 137464793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).