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

C26H26FN5O3 — CID 167319318

IUPAC2-[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
SMILES[2H]C1([2H])Oc2ccc(-c3ccc(-c4cnc(N(C5CC5)[C@@H]5C[C@@H]6CC[C@H](N6)[C@@H]5F)nn4)c(O)c3)cc2O1
InChIInChI=1S/C26H26FN5O3/c27-25-19-7-3-16(29-19)11-21(25)32(17-4-5-17)26-28-12-20(30-31-26)18-6-1-14(9-22(18)33)15-2-8-23-24(10-15)35-13-34-23/h1-2,6,8-10,12,16-17,19,21,25,29,33H,3-5,7,11,13H2/t16-,19-,21+,25-/m0/s1/i13D2
InChIKeyPIJNPKQEEVZXJU-QVYGCSIJSA-N
MW477.54 g/mol
LogP3.84
Rot. Bonds5

About 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

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 (PubChem CID 167319318) has the molecular formula C26H26FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167319318
Molecular FormulaC26H26FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name2-[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
SMILES[2H]C1([2H])Oc2ccc(-c3ccc(-c4cnc(N(C5CC5)[C@@H]5C[C@@H]6CC[C@H](N6)[C@@H]5F)nn4)c(O)c3)cc2O1
InChIInChI=1S/C26H26FN5O3/c27-25-19-7-3-16(29-19)11-21(25)32(17-4-5-17)26-28-12-20(30-31-26)18-6-1-14(9-22(18)33)15-2-8-23-24(10-15)35-13-34-23/h1-2,6,8-10,12,16-17,19,21,25,29,33H,3-5,7,11,13H2/t16-,19-,21+,25-/m0/s1/i13D2
InChIKeyPIJNPKQEEVZXJU-QVYGCSIJSA-N
XLogP3.84
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-[[(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
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
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-[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-[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-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])Oc2ccc(-c3ccc(-c4cnc(N(C5CC5)[C@@H]5C[C@@H]6CC[C@H](N6)[C@@H]5F)nn4)c(O)c3)cc2O1.
What is the InChIKey of 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?
The InChIKey is PIJNPKQEEVZXJU-QVYGCSIJSA-N. The full InChI is InChI=1S/C26H26FN5O3/c27-25-19-7-3-16(29-19)11-21(25)32(17-4-5-17)26-28-12-20(30-31-26)18-6-1-14(9-22(18)33)15-2-8-23-24(10-15)35-13-34-23/h1-2,6,8-10,12,16-17,19,21,25,29,33H,3-5,7,11,13H2/t16-,19-,21+,25-/m0/s1/i13D2.
What are the key properties of 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?
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 has a molecular weight of 477.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167319318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).