2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

C21H20FN7OS — CID 166580256

IUPAC2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H20FN7OS/c1-29(16-7-12-3-5-15(26-12)19(16)22)18-10-24-20(28-27-18)14-4-2-11(6-17(14)30)21-25-9-13(8-23)31-21/h2,4,6,9-10,12,15-16,19,26,30H,3,5,7H2,1H3/t12-,15+,16+,19-/m0/s1
InChIKeyVGMLWFJPCDGJHH-GJZVTGKDSA-N
MW437.50 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (PubChem CID 166580256) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
PubChem CID166580256
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H20FN7OS/c1-29(16-7-12-3-5-15(26-12)19(16)22)18-10-24-20(28-27-18)14-4-2-11(6-17(14)30)21-25-9-13(8-23)31-21/h2,4,6,9-10,12,15-16,19,26,30H,3,5,7H2,1H3/t12-,15+,16+,19-/m0/s1
InChIKeyVGMLWFJPCDGJHH-GJZVTGKDSA-N
XLogP2.91
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (CID 166580256) is 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is CN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is VGMLWFJPCDGJHH-GJZVTGKDSA-N. The full InChI is InChI=1S/C21H20FN7OS/c1-29(16-7-12-3-5-15(26-12)19(16)22)18-10-24-20(28-27-18)14-4-2-11(6-17(14)30)21-25-9-13(8-23)31-21/h2,4,6,9-10,12,15-16,19,26,30H,3,5,7H2,1H3/t12-,15+,16+,19-/m0/s1.
What are the key properties of 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 437.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166580256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).