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

C24H27FN6OS — CID 167305438

IUPAC2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCCC[C@]1(C)CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C1
InChIInChI=1S/C24H27FN6OS/c1-4-8-24(2)9-7-18(25)19(11-24)31(3)21-14-27-22(30-29-21)17-6-5-15(10-20(17)32)23-28-13-16(12-26)33-23/h5-6,10,13-14,18-19,32H,4,7-9,11H2,1-3H3/t18-,19+,24+/m0/s1
InChIKeyKTKUAOQMYNXOEE-XLNZFTOWSA-N
MW466.59 g/mol
LogP5.37
Rot. Bonds6

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

2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (PubChem CID 167305438) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
PubChem CID167305438
Molecular FormulaC24H27FN6OS
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
SMILESCCC[C@]1(C)CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C1
InChIInChI=1S/C24H27FN6OS/c1-4-8-24(2)9-7-18(25)19(11-24)31(3)21-14-27-22(30-29-21)17-6-5-15(10-20(17)32)23-28-13-16(12-26)33-23/h5-6,10,13-14,18-19,32H,4,7-9,11H2,1-3H3/t18-,19+,24+/m0/s1
InChIKeyKTKUAOQMYNXOEE-XLNZFTOWSA-N
XLogP5.37
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-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,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile (CID 167305438) is 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-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,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is CCC[C@]1(C)CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncc(C#N)s4)cc3O)nn2)C1.
What is the InChIKey of 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is KTKUAOQMYNXOEE-XLNZFTOWSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-4-8-24(2)9-7-18(25)19(11-24)31(3)21-14-27-22(30-29-21)17-6-5-15(10-20(17)32)23-28-13-16(12-26)33-23/h5-6,10,13-14,18-19,32H,4,7-9,11H2,1-3H3/t18-,19+,24+/m0/s1.
What are the key properties of 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile?
2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 167305438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).