2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol

C21H24FN9O — CID 167319173

IUPAC2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])N(c1ncc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H24FN9O/c1-30-28-20(26-29-30)11-2-6-14(18(32)8-11)16-10-23-21(27-25-16)31(13-4-5-13)17-9-12-3-7-15(24-12)19(17)22/h2,6,8,10,12-13,15,17,19,24,32H,3-5,7,9H2,1H3/t12-,15-,17+,19-/m0/s1/i4D2,5D2,13D
InChIKeyFNJOFUMTSDCXBG-ZRPZZSDISA-N
MW442.51 g/mol
LogP1.63
Rot. Bonds5

About 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol

2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 167319173) has the molecular formula C21H24FN9O and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID167319173
Molecular FormulaC21H24FN9O
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Name2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])N(c1ncc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H24FN9O/c1-30-28-20(26-29-30)11-2-6-14(18(32)8-11)16-10-23-21(27-25-16)31(13-4-5-13)17-9-12-3-7-15(24-12)19(17)22/h2,6,8,10,12-13,15,17,19,24,32H,3-5,7,9H2,1H3/t12-,15-,17+,19-/m0/s1/i4D2,5D2,13D
InChIKeyFNJOFUMTSDCXBG-ZRPZZSDISA-N
XLogP1.63
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol with MolForge

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Related Compounds

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,2-dideuterio-1,3-benzodioxol-5-yl)phenol
CID 167319318
2-[3-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167318998
2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 167319207
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
CID 167319028
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
CID 167319122
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 167318945
2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368122
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167319070
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094
5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319094
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol?
The IUPAC name of 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 167319173) is 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol?
The canonical SMILES for 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol is [2H]C1([2H])C([2H])([2H])C1([2H])N(c1ncc(-c2ccc(-c3nnn(C)n3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is FNJOFUMTSDCXBG-ZRPZZSDISA-N. The full InChI is InChI=1S/C21H24FN9O/c1-30-28-20(26-29-30)11-2-6-14(18(32)8-11)16-10-23-21(27-25-16)31(13-4-5-13)17-9-12-3-7-15(24-12)19(17)22/h2,6,8,10,12-13,15,17,19,24,32H,3-5,7,9H2,1H3/t12-,15-,17+,19-/m0/s1/i4D2,5D2,13D.
What are the key properties of 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol has a molecular weight of 442.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 167319173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).