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

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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Related Compounds

2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
3-(1-Cyclopropylpropyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330088
7-(4-Benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10667071
7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10715484
12-Methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629350
12-Methoxy-3-(2-methoxy-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629699
2-Methoxy-6,7-dimethyl-9-pyrimidin-5-ylimidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42629821
12-Methoxy-5,7-dimethyl-3-(2-methyl-3-pyridinyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648681
12-Methoxy-5,7-dimethyl-3-(6-methyl-3-pyridinyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648682
12-Methoxy-5,7-dimethyl-3-(3-methyl-4-pyridinyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648684

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).