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

C22H24F3N7O — CID 166580613

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1C(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-32(17-8-14-3-2-4-16(29-14)20(17)22(23,24)25)19-11-26-21(31-30-19)15-6-5-12(7-18(15)33)13-9-27-28-10-13/h5-7,9-11,14,16-17,20,29,33H,2-4,8H2,1H3,(H,27,28)/t14-,16+,17+,20-/m0/s1
InChIKeyYDSPKJMVBIEFQJ-MCNSXXNHSA-N
MW459.48 g/mol
LogP3.53
Rot. Bonds4

About 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

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 (PubChem CID 166580613) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166580613
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1C(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-32(17-8-14-3-2-4-16(29-14)20(17)22(23,24)25)19-11-26-21(31-30-19)15-6-5-12(7-18(15)33)13-9-27-28-10-13/h5-7,9-11,14,16-17,20,29,33H,2-4,8H2,1H3,(H,27,28)/t14-,16+,17+,20-/m0/s1
InChIKeyYDSPKJMVBIEFQJ-MCNSXXNHSA-N
XLogP3.53
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174033306
6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 166579904
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-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
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
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580162
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-[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-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
CID 166580930
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YDSPKJMVBIEFQJ-MCNSXXNHSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-32(17-8-14-3-2-4-16(29-14)20(17)22(23,24)25)19-11-26-21(31-30-19)15-6-5-12(7-18(15)33)13-9-27-28-10-13/h5-7,9-11,14,16-17,20,29,33H,2-4,8H2,1H3,(H,27,28)/t14-,16+,17+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).