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

C25H26F2N6OS — CID 166580963

IUPAC2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
SMILES[2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cc(F)n1
InChIInChI=1S/C25H26F2N6OS/c1-35-23-10-14(9-21(26)30-23)13-2-6-17(20(34)8-13)25-28-12-22(31-32-25)33(16-4-5-16)19-11-15-3-7-18(29-15)24(19)27/h2,6,8-10,12,15-16,18-19,24,29,34H,3-5,7,11H2,1H3/t15-,18-,19+,24-/m0/s1/i1D3
InChIKeyBPRXDNWCDVPQMD-OPTIAYJVSA-N
MW499.61 g/mol
LogP4.37
Rot. Bonds7

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

2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol (PubChem CID 166580963) has the molecular formula C25H26F2N6OS and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
PubChem CID166580963
Molecular FormulaC25H26F2N6OS
Molecular Weight499.61 g/mol
Exact Mass499.20
IUPAC Name2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
SMILES[2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cc(F)n1
InChIInChI=1S/C25H26F2N6OS/c1-35-23-10-14(9-21(26)30-23)13-2-6-17(20(34)8-13)25-28-12-22(31-32-25)33(16-4-5-16)19-11-15-3-7-18(29-15)24(19)27/h2,6,8-10,12,15-16,18-19,24,29,34H,3-5,7,11H2,1H3/t15-,18-,19+,24-/m0/s1/i1D3
InChIKeyBPRXDNWCDVPQMD-OPTIAYJVSA-N
XLogP4.37
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166581169
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580710
4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 166581143
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580807
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580841
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-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol
CID 166581048
5-[4-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166581075
2-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166581074
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
CID 167301943
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166581079
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol (CID 166580963) is 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol is [2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cc(F)n1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol?
The InChIKey is BPRXDNWCDVPQMD-OPTIAYJVSA-N. The full InChI is InChI=1S/C25H26F2N6OS/c1-35-23-10-14(9-21(26)30-23)13-2-6-17(20(34)8-13)25-28-12-22(31-32-25)33(16-4-5-16)19-11-15-3-7-18(29-15)24(19)27/h2,6,8-10,12,15-16,18-19,24,29,34H,3-5,7,11H2,1H3/t15-,18-,19+,24-/m0/s1/i1D3.
What are the key properties of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol?
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol has a molecular weight of 499.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol is sourced from PubChem (CID 166580963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).