7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C69H68F9N25O7 — CID 20631436

About 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 20631436) has the molecular formula C69H68F9N25O7 and a molecular weight of 1530.45 g/mol. Its IUPAC name is 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 20631436
• Molecular Formula: C69H68F9N25O7
• Molecular Weight: 1530.45 g/mol
• Exact Mass: 1529.56
• IUPAC Name: 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: [H]/N=C(/NCCN(CCN/C(=N/[H])N/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1)CCN/C(=N\[H])N/C(=N\[H])N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1)N/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)c(C)cn3-c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C69H68F9N25O7/c1-35-32-101(50-5-2-36(70)26-44(50)73)56-39(53(35)104)29-47(76)59(88-56)95-14-20-98(21-15-95)67(82)91-64(79)85-8-11-94(12-9-86-65(80)92-68(83)99-22-16-96(17-23-99)60-48(77)30-40-54(105)42(62(107)108)33-102(57(40)89-60)51-6-3-37(71)27-45(51)74)13-10-87-66(81)93-69(84)100-24-18-97(19-25-100)61-49(78)31-41-55(106)43(63(109)110)34-103(58(41)90-61)52-7-4-38(72)28-46(52)75/h2-7,26-34H,8-25H2,1H3,(H,107,108)(H,109,110)(H4,79,82,85,91)(H4,80,83,86,92)(H4,81,84,87,93)
• InChIKey: PTEKCTJJTWGEPM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 417.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 20631436) is 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is [H]/N=C(/NCCN(CCN/C(=N/[H])N/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1)CCN/C(=N\[H])N/C(=N\[H])N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1)N/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)c(C)cn3-c2ccc(F)cc2F)CC1.

What is the InChIKey of 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is PTEKCTJJTWGEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68F9N25O7/c1-35-32-101(50-5-2-36(70)26-44(50)73)56-39(53(35)104)29-47(76)59(88-56)95-14-20-98(21-15-95)67(82)91-64(79)85-8-11-94(12-9-86-65(80)92-68(83)99-22-16-96(17-23-99)60-48(77)30-40-54(105)42(62(107)108)33-102(57(40)89-60)51-6-3-37(71)27-45(51)74)13-10-87-66(81)93-69(84)100-24-18-97(19-25-100)61-49(78)31-41-55(106)43(63(109)110)34-103(58(41)90-61)52-7-4-38(72)28-46(52)75/h2-7,26-34H,8-25H2,1H3,(H,107,108)(H,109,110)(H4,79,82,85,91)(H4,80,83,86,92)(H4,81,84,87,93).

What are the key properties of 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1530.45 g/mol, XLogP of 3.96, 17 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[N-[N-[2-[2-[[N-[4-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl-[2-[[N-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]amino]ethyl]amino]ethyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 20631436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).