(2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C23H24F2N6O2 — CID 166645200

About (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

(2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 166645200) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
• PubChem CID: 166645200
• Molecular Formula: C23H24F2N6O2
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.19
• IUPAC Name: (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
• SMILES: C=C(OC)[C@H]1C(=O)Nc2c(cc(NCc3cnn(Cc4c(F)cccc4F)c3)nc2C)N1C
• InChI: InChI=1S/C23H24F2N6O2/c1-13-21-19(30(3)22(14(2)33-4)23(32)29-21)8-20(28-13)26-9-15-10-27-31(11-15)12-16-17(24)6-5-7-18(16)25/h5-8,10-11,22H,2,9,12H2,1,3-4H3,(H,26,28)(H,29,32)/t22-/m0/s1
• InChIKey: GNKBUWYZZZNCTN-QFIPXVFZSA-N
• XLogP: 3.44
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The IUPAC name of (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 166645200) is (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

What is the SMILES notation for (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The canonical SMILES for (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is C=C(OC)[C@H]1C(=O)Nc2c(cc(NCc3cnn(Cc4c(F)cccc4F)c3)nc2C)N1C.

What is the InChIKey of (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The InChIKey is GNKBUWYZZZNCTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-13-21-19(30(3)22(14(2)33-4)23(32)29-21)8-20(28-13)26-9-15-10-27-31(11-15)12-16-17(24)6-5-7-18(16)25/h5-8,10-11,22H,2,9,12H2,1,3-4H3,(H,26,28)(H,29,32)/t22-/m0/s1.

What are the key properties of (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

(2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 454.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 166645200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).