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

C23H28FN7O — CID 167305338

IUPAC5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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)(C2)[C@H]1F
InChIInChI=1S/C23H28FN7O/c1-22-5-4-6-23(2,13-22)20(24)16(10-22)30(3)19-12-27-21(29-28-19)15-11-26-18(9-17(15)32)31-8-7-25-14-31/h7-9,11-12,14,16,20H,4-6,10,13H2,1-3H3,(H,26,32)/t16-,20+,22-,23-/m1/s1
InChIKeyZEULDWGZWTZZAS-VAOHTUKJSA-N
MW437.52 g/mol
LogP3.55
Rot. Bonds4

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

5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 167305338) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID167305338
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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)(C2)[C@H]1F
InChIInChI=1S/C23H28FN7O/c1-22-5-4-6-23(2,13-22)20(24)16(10-22)30(3)19-12-27-21(29-28-19)15-11-26-18(9-17(15)32)31-8-7-25-14-31/h7-9,11-12,14,16,20H,4-6,10,13H2,1-3H3,(H,26,32)/t16-,20+,22-,23-/m1/s1
InChIKeyZEULDWGZWTZZAS-VAOHTUKJSA-N
XLogP3.55
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 167305338) is 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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)(C2)[C@H]1F.
What is the InChIKey of 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is ZEULDWGZWTZZAS-VAOHTUKJSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-22-5-4-6-23(2,13-22)20(24)16(10-22)30(3)19-12-27-21(29-28-19)15-11-26-18(9-17(15)32)31-8-7-25-14-31/h7-9,11-12,14,16,20H,4-6,10,13H2,1-3H3,(H,26,32)/t16-,20+,22-,23-/m1/s1.
What are the key properties of 5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 437.52 g/mol, XLogP of 3.55, 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,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 167305338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).