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2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C22H21F4N5O — CID 156817923

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESFc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12
InChIInChI=1S/C22H21F4N5O/c23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19/h3-4,6-7,14-16H,1-2,5,8-11H2/t14-,15+,16?
InChIKeyYTDTXNJYSYWTNB-XYPWUTKMSA-N
MW447.44 g/mol
LogP3.69
Rot. Bonds5

About 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 156817923) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID156817923
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESFc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12
InChIInChI=1S/C22H21F4N5O/c23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19/h3-4,6-7,14-16H,1-2,5,8-11H2/t14-,15+,16?
InChIKeyYTDTXNJYSYWTNB-XYPWUTKMSA-N
XLogP3.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 156817923) is 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Fc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12.
What is the InChIKey of 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is YTDTXNJYSYWTNB-XYPWUTKMSA-N. The full InChI is InChI=1S/C22H21F4N5O/c23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19/h3-4,6-7,14-16H,1-2,5,8-11H2/t14-,15+,16?.
What are the key properties of 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 447.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 156817923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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