5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

C22H27FN8O — CID 166580043

IUPAC5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C22H27FN8O/c1-21-5-4-6-22(2,29-21)19(23)15(10-21)30(3)18-12-26-20(28-27-18)14-11-25-17(9-16(14)32)31-8-7-24-13-31/h7-9,11-13,15,19,29H,4-6,10H2,1-3H3,(H,25,32)/t15-,19+,21-,22+/m1/s1
InChIKeyFHZAJCUPCASWKA-XOHCFOMMSA-N
MW438.51 g/mol
LogP2.25
Rot. Bonds4

About 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 166580043) has the molecular formula C22H27FN8O and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID166580043
Molecular FormulaC22H27FN8O
Molecular Weight438.51 g/mol
Exact Mass438.23
IUPAC Name5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C22H27FN8O/c1-21-5-4-6-22(2,29-21)19(23)15(10-21)30(3)18-12-26-20(28-27-18)14-11-25-17(9-16(14)32)31-8-7-24-13-31/h7-9,11-13,15,19,29H,4-6,10H2,1-3H3,(H,25,32)/t15-,19+,21-,22+/m1/s1
InChIKeyFHZAJCUPCASWKA-XOHCFOMMSA-N
XLogP2.25
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 166580043) is 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.
What is the SMILES notation for 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is CN(c1cnc(-c2c[nH]c(-n3ccnc3)cc2=O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(N2)[C@H]1F.
What is the InChIKey of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is FHZAJCUPCASWKA-XOHCFOMMSA-N. The full InChI is InChI=1S/C22H27FN8O/c1-21-5-4-6-22(2,29-21)19(23)15(10-21)30(3)18-12-26-20(28-27-18)14-11-25-17(9-16(14)32)31-8-7-24-13-31/h7-9,11-13,15,19,29H,4-6,10H2,1-3H3,(H,25,32)/t15-,19+,21-,22+/m1/s1.
What are the key properties of 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 438.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 166580043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).