1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone

C₃₅H₃₆F₄N₈O₃ — CID 68861405

About 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone

1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 68861405) has the molecular formula C₃₅H₃₆F₄N₈O₃ and a molecular weight of 692.72 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 68861405
• Molecular Formula: C₃₅H₃₆F₄N₈O₃
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.28
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)CC1.O=C(O)c1cnc2c(c1)N(Cc1cc(F)ccc1F)CCN2
• InChI: InChI=1S/C20H23F2N5O.C15H13F2N3O2/c1-25-6-8-26(9-7-25)20(28)14-11-18-19(24-12-14)23-4-5-27(18)13-15-10-16(21)2-3-17(15)22;16-11-1-2-12(17)10(5-11)8-20-4-3-18-14-13(20)6-9(7-19-14)15(21)22/h2-3,10-12H,4-9,13H2,1H3,(H,23,24);1-2,5-7H,3-4,8H2,(H,18,19)(H,21,22)
• InChIKey: DAFZWNWYCXXPIN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 68861405) is 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)CC1.O=C(O)c1cnc2c(c1)N(Cc1cc(F)ccc1F)CCN2.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is DAFZWNWYCXXPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O.C15H13F2N3O2/c1-25-6-8-26(9-7-25)20(28)14-11-18-19(24-12-14)23-4-5-27(18)13-15-10-16(21)2-3-17(15)22;16-11-1-2-12(17)10(5-11)8-20-4-3-18-14-13(20)6-9(7-19-14)15(21)22/h2-3,10-12H,4-9,13H2,1H3,(H,23,24);1-2,5-7H,3-4,8H2,(H,18,19)(H,21,22).

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone?

1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 692.72 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carboxylic acid;[1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 68861405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68861405 — identifiers, structure, computed properties (public domain)

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