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

IUPAC1-[(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
SMILESCN1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)CC1.O=C(O)c1cnc2c(c1)N(Cc1cc(F)ccc1F)CCN2
InChIInChI=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)
InChIKeyDAFZWNWYCXXPIN-UHFFFAOYSA-N
MW692.72 g/mol
LogP4.67
Rot. Bonds6

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 Name1-[(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 CID68861405
Molecular FormulaC35H36F4N8O3
Molecular Weight692.72 g/mol
Exact Mass692.28
IUPAC Name1-[(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
SMILESCN1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)CC1.O=C(O)c1cnc2c(c1)N(Cc1cc(F)ccc1F)CCN2
InChIInChI=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)
InChIKeyDAFZWNWYCXXPIN-UHFFFAOYSA-N
XLogP4.67
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.72
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).