7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

C30H30ClFN6O3 — CID 164726191

About 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 164726191) has the molecular formula C30H30ClFN6O3 and a molecular weight of 579.07 g/mol. Its IUPAC name is 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 164726191
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.22
• IUPAC Name: 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: [2H]C([2H])(n1c(=O)c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3cncc(C)c3C)c(Cl)cc21)C1(F)CN(C(=O)C=C)C1
• InChI: InChI=1S/C30H30ClFN6O3/c1-7-23(39)36-13-30(32,14-36)15-37-22-10-21(31)25(20-12-33-11-18(5)19(20)6)35-27(22)38(29(41)28(37)40)26-17(4)8-9-34-24(26)16(2)3/h7-12,16H,1,13-15H2,2-6H3/i15D2
• InChIKey: IXERCVKRVIJAEN-DOBBINOXSA-N
• XLogP: 4.44
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 164726191) is 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is [2H]C([2H])(n1c(=O)c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3cncc(C)c3C)c(Cl)cc21)C1(F)CN(C(=O)C=C)C1.

What is the InChIKey of 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is IXERCVKRVIJAEN-DOBBINOXSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-7-23(39)36-13-30(32,14-36)15-37-22-10-21(31)25(20-12-33-11-18(5)19(20)6)35-27(22)38(29(41)28(37)40)26-17(4)8-9-34-24(26)16(2)3/h7-12,16H,1,13-15H2,2-6H3/i15D2.

What are the key properties of 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 579.07 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-6-(4,5-dimethyl-3-pyridinyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 164726191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).