2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H22FN5O2 — CID 167360647

IUPAC2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1
InChIInChI=1S/C21H22FN5O2/c22-21-17-3-1-2-14(25-17)9-19(21)29-20-7-6-16(26-27-20)15-5-4-12(8-18(15)28)13-10-23-24-11-13/h4-8,10-11,14,17,19,21,25,28H,1-3,9H2,(H,23,24)/t14?,17?,19-,21+/m0/s1
InChIKeyFNJISEJVGHYIJN-MCXHJBIGSA-N
MW395.44 g/mol
LogP3.24
Rot. Bonds4

About 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167360647) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167360647
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1
InChIInChI=1S/C21H22FN5O2/c22-21-17-3-1-2-14(25-17)9-19(21)29-20-7-6-16(26-27-20)15-5-4-12(8-18(15)28)13-10-23-24-11-13/h4-8,10-11,14,17,19,21,25,28H,1-3,9H2,(H,23,24)/t14?,17?,19-,21+/m0/s1
InChIKeyFNJISEJVGHYIJN-MCXHJBIGSA-N
XLogP3.24
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167360647) is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(O[C@H]2CC3CCCC(N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FNJISEJVGHYIJN-MCXHJBIGSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-21-17-3-1-2-14(25-17)9-19(21)29-20-7-6-16(26-27-20)15-5-4-12(8-18(15)28)13-10-23-24-11-13/h4-8,10-11,14,17,19,21,25,28H,1-3,9H2,(H,23,24)/t14?,17?,19-,21+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167360647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).