2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

C24H29FN6O — CID 162643488

IUPAC2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H29FN6O/c1-23-7-4-8-24(2,30-23)22(25)19(10-23)31(3)21-14-26-18(13-27-21)17-6-5-15(9-20(17)32)16-11-28-29-12-16/h5-6,9,11-14,19,22,30,32H,4,7-8,10H2,1-3H3,(H,28,29)/t19-,22-,23-,24+/m0/s1
InChIKeyCTFWHOCJGPDJDL-ZNEWLNCYSA-N
MW436.54 g/mol
LogP4.08
Rot. Bonds4

About 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 162643488) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID162643488
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H29FN6O/c1-23-7-4-8-24(2,30-23)22(25)19(10-23)31(3)21-14-26-18(13-27-21)17-6-5-15(9-20(17)32)16-11-28-29-12-16/h5-6,9,11-14,19,22,30,32H,4,7-8,10H2,1-3H3,(H,28,29)/t19-,22-,23-,24+/m0/s1
InChIKeyCTFWHOCJGPDJDL-ZNEWLNCYSA-N
XLogP4.08
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 162643488) is 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is CTFWHOCJGPDJDL-ZNEWLNCYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-23-7-4-8-24(2,30-23)22(25)19(10-23)31(3)21-14-26-18(13-27-21)17-6-5-15(9-20(17)32)16-11-28-29-12-16/h5-6,9,11-14,19,22,30,32H,4,7-8,10H2,1-3H3,(H,28,29)/t19-,22-,23-,24+/m0/s1.
What are the key properties of 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 436.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 162643488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).