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

C29H26ClF2N5O3 — CID 163236206

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

7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163236206) has the molecular formula C29H26ClF2N5O3 and a molecular weight of 566.01 g/mol. Its IUPAC name is 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 163236206
• Molecular Formula: C29H26ClF2N5O3
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.17
• IUPAC Name: 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1
• InChI: InChI=1S/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3
• InChIKey: PMXJKTZZNXKQDL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 90.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 163236206) is 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-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-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1.

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

The InChIKey is PMXJKTZZNXKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3.

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

7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 566.01 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163236206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).