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

C20H22FN7O — CID 166580224

IUPAC2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2C[C@@H](F)[C@@H](C1)N2
InChIInChI=1S/C20H22FN7O/c1-28(14-5-13-6-16(21)17(7-14)25-13)19-10-22-20(27-26-19)15-3-2-11(4-18(15)29)12-8-23-24-9-12/h2-4,8-10,13-14,16-17,25,29H,5-7H2,1H3,(H,23,24)/t13-,14-,16-,17-/m1/s1
InChIKeyPZWQOGBVGJJESV-MUIFIZLQSA-N
MW395.44 g/mol
LogP2.30
Rot. Bonds4

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

2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 166580224) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID166580224
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2C[C@@H](F)[C@@H](C1)N2
InChIInChI=1S/C20H22FN7O/c1-28(14-5-13-6-16(21)17(7-14)25-13)19-10-22-20(27-26-19)15-3-2-11(4-18(15)29)12-8-23-24-9-12/h2-4,8-10,13-14,16-17,25,29H,5-7H2,1H3,(H,23,24)/t13-,14-,16-,17-/m1/s1
InChIKeyPZWQOGBVGJJESV-MUIFIZLQSA-N
XLogP2.30
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[methyl-[(1R,2S,3R,5S)-2-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580613
2-[6-[methyl-[(1S,3R,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167305828
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326
2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172765624
4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 166581090
2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 174033576
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 172818539
2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166581106
2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167368418
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412
2-[6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598788
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 166580224) is 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2C[C@@H](F)[C@@H](C1)N2.
What is the InChIKey of 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is PZWQOGBVGJJESV-MUIFIZLQSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-28(14-5-13-6-16(21)17(7-14)25-13)19-10-22-20(27-26-19)15-3-2-11(4-18(15)29)12-8-23-24-9-12/h2-4,8-10,13-14,16-17,25,29H,5-7H2,1H3,(H,23,24)/t13-,14-,16-,17-/m1/s1.
What are the key properties of 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 395.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 166580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).