2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

C23H24FN7OS — CID 166579992

IUPAC2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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]2CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-14(28-23)9-17(20(23)24)31(2)19-12-26-21(30-29-19)16-6-5-13(8-18(16)32)22-27-11-15(10-25)33-22/h5-6,8,11-12,14,17,20,28,32H,3-4,7,9H2,1-2H3/t14-,17+,20+,23-/m1/s1
InChIKeyVPQRYAVXGVHKCN-ZMQLDUJYSA-N
MW465.56 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile

2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (PubChem CID 166579992) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
PubChem CID166579992
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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]2CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-14(28-23)9-17(20(23)24)31(2)19-12-26-21(30-29-19)16-6-5-13(8-18(16)32)22-27-11-15(10-25)33-22/h5-6,8,11-12,14,17,20,28,32H,3-4,7,9H2,1-2H3/t14-,17+,20+,23-/m1/s1
InChIKeyVPQRYAVXGVHKCN-ZMQLDUJYSA-N
XLogP3.69
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (CID 166579992) is 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-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]2CCC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is VPQRYAVXGVHKCN-ZMQLDUJYSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-23-7-3-4-14(28-23)9-17(20(23)24)31(2)19-12-26-21(30-29-19)16-6-5-13(8-18(16)32)22-27-11-15(10-25)33-22/h5-6,8,11-12,14,17,20,28,32H,3-4,7,9H2,1-2H3/t14-,17+,20+,23-/m1/s1.
What are the key properties of 2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
2-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 3.69, 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,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166579992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).