5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

C18H20FN7O — CID 167305333

IUPAC5-[6-[[(1R,2R)-2-fluorocyclohexyl]-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]1CCCC[C@H]1F
InChIInChI=1S/C18H20FN7O/c1-25(14-5-3-2-4-13(14)19)17-10-22-18(24-23-17)12-9-21-16(8-15(12)27)26-7-6-20-11-26/h6-11,13-14H,2-5H2,1H3,(H,21,27)/t13-,14-/m1/s1
InChIKeySJYLUFZQNKOENH-ZIAGYGMSSA-N
MW369.40 g/mol
LogP2.13
Rot. Bonds4

About 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 167305333) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID167305333
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name5-[6-[[(1R,2R)-2-fluorocyclohexyl]-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]1CCCC[C@H]1F
InChIInChI=1S/C18H20FN7O/c1-25(14-5-3-2-4-13(14)19)17-10-22-18(24-23-17)12-9-21-16(8-15(12)27)26-7-6-20-11-26/h6-11,13-14H,2-5H2,1H3,(H,21,27)/t13-,14-/m1/s1
InChIKeySJYLUFZQNKOENH-ZIAGYGMSSA-N
XLogP2.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 167305333) is 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.
What is the SMILES notation for 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-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]1CCCC[C@H]1F.
What is the InChIKey of 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is SJYLUFZQNKOENH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-25(14-5-3-2-4-13(14)19)17-10-22-18(24-23-17)12-9-21-16(8-15(12)27)26-7-6-20-11-26/h6-11,13-14H,2-5H2,1H3,(H,21,27)/t13-,14-/m1/s1.
What are the key properties of 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 369.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R,2R)-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 167305333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).