6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one

C25H29FN6O2 — CID 167305722

IUPAC6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2
InChIInChI=1S/C25H29FN6O2/c1-25-8-4-5-17(28-25)12-18(13-25)31(2)22-14-27-24(30-29-22)19-7-6-15(9-20(19)33)16-10-21(26)32(3)23(34)11-16/h6-7,9-11,14,17-18,28,33H,4-5,8,12-13H2,1-3H3/t17-,18-,25+/m0/s1
InChIKeyINZUKPWKDVUZRJ-DPOKWSEZSA-N
MW464.55 g/mol
LogP3.25
Rot. Bonds4

About 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one

6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 167305722) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
PubChem CID167305722
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2
InChIInChI=1S/C25H29FN6O2/c1-25-8-4-5-17(28-25)12-18(13-25)31(2)22-14-27-24(30-29-22)19-7-6-15(9-20(19)33)16-10-21(26)32(3)23(34)11-16/h6-7,9-11,14,17-18,28,33H,4-5,8,12-13H2,1-3H3/t17-,18-,25+/m0/s1
InChIKeyINZUKPWKDVUZRJ-DPOKWSEZSA-N
XLogP3.25
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one (CID 167305722) is 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@](C)(C1)N2.
What is the InChIKey of 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is INZUKPWKDVUZRJ-DPOKWSEZSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-25-8-4-5-17(28-25)12-18(13-25)31(2)22-14-27-24(30-29-22)19-7-6-15(9-20(19)33)16-10-21(26)32(3)23(34)11-16/h6-7,9-11,14,17-18,28,33H,4-5,8,12-13H2,1-3H3/t17-,18-,25+/m0/s1.
What are the key properties of 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one?
6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 464.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167305722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).