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

C26H28F2N6OS — CID 166580710

IUPAC2-[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
SMILES[2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)cn1
InChIInChI=1S/C26H28F2N6OS/c1-36-24-11-18(19(27)12-29-24)14-5-8-17(22(35)9-14)26-30-13-23(32-33-26)34(16-6-7-16)21-10-15-3-2-4-20(31-15)25(21)28/h5,8-9,11-13,15-16,20-21,25,31,35H,2-4,6-7,10H2,1H3/t15-,20-,21+,25-/m0/s1/i1D3
InChIKeyJOVTZZSQLMQYPU-GTXVJMBJSA-N
MW513.63 g/mol
LogP4.76
Rot. Bonds7

About 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

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 (PubChem CID 166580710) has the molecular formula C26H28F2N6OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166580710
Molecular FormulaC26H28F2N6OS
Molecular Weight513.63 g/mol
Exact Mass513.22
IUPAC Name2-[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
SMILES[2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)cn1
InChIInChI=1S/C26H28F2N6OS/c1-36-24-11-18(19(27)12-29-24)14-5-8-17(22(35)9-14)26-30-13-23(32-33-26)34(16-6-7-16)21-10-15-3-2-4-20(31-15)25(21)28/h5,8-9,11-13,15-16,20-21,25,31,35H,2-4,6-7,10H2,1H3/t15-,20-,21+,25-/m0/s1/i1D3
InChIKeyJOVTZZSQLMQYPU-GTXVJMBJSA-N
XLogP4.76
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])Sc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)cn1.
What is the InChIKey of 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?
The InChIKey is JOVTZZSQLMQYPU-GTXVJMBJSA-N. The full InChI is InChI=1S/C26H28F2N6OS/c1-36-24-11-18(19(27)12-29-24)14-5-8-17(22(35)9-14)26-30-13-23(32-33-26)34(16-6-7-16)21-10-15-3-2-4-20(31-15)25(21)28/h5,8-9,11-13,15-16,20-21,25,31,35H,2-4,6-7,10H2,1H3/t15-,20-,21+,25-/m0/s1/i1D3.
What are the key properties of 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?
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 has a molecular weight of 513.63 g/mol, XLogP of 4.76, 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-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol is sourced from PubChem (CID 166580710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).