7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C96H96F8N30O10S — CID 91090260

About 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 91090260) has the molecular formula C96H96F8N30O10S and a molecular weight of 2014.07 g/mol. Its IUPAC name is 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]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'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 91090260
• Molecular Formula: C96H96F8N30O10S
• Molecular Weight: 2014.07 g/mol
• Exact Mass: 2012.75
• IUPAC Name: 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: Cc1cn(C2CC2)c2cc(N3CCN(C(N)=N/C(N)=N/c4ccc(S(=O)(=O)c5ccc(/N=C(\N)N=C(N)N6CCN(c7cc8c(cc7F)c(=O)c(C(=O)O)cn8C7CC7)CC6)cc5)cc4)CC3)c(F)cc2c1=O.[H]/N=C(\N=C(N)N1CCN(C(N)=N/C(=N/[H])N2CCN(c3nc4c(cc3F)c(=O)c(C)cn4-c3ccc(F)cc3F)CC2)CC1)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C50H52F2N14O6S.C46H44F6N16O4/c1-28-26-65(31-6-7-31)40-24-42(38(51)22-35(40)44(28)67)61-14-18-63(19-15-61)49(55)59-47(53)57-29-2-10-33(11-3-29)73(71,72)34-12-4-30(5-13-34)58-48(54)60-50(56)64-20-16-62(17-21-64)43-25-41-36(23-39(43)52)45(68)37(46(69)70)27-66(41)32-8-9-32;1-24-22-67(34-4-2-25(47)18-30(34)49)38-27(36(24)69)20-32(51)40(57-38)61-6-10-63(11-7-61)43(53)59-45(55)65-14-16-66(17-15-65)46(56)60-44(54)64-12-8-62(9-13-64)41-33(52)21-28-37(70)29(42(71)72)23-68(39(28)58-41)35-5-3-26(48)19-31(35)50/h2-5,10-13,22-27,31-32H,6-9,14-21H2,1H3,(H,69,70)(H4,53,55,57,59)(H4,54,56,58,60);2-5,18-23H,6-17H2,1H3,(H,71,72)(H3,53,55,59)(H3,54,56,60)
• InChIKey: FCZONOHMMZDVAO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 532.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.07
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]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'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 91090260) is 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]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'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]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'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is Cc1cn(C2CC2)c2cc(N3CCN(C(N)=N/C(N)=N/c4ccc(S(=O)(=O)c5ccc(/N=C(\N)N=C(N)N6CCN(c7cc8c(cc7F)c(=O)c(C(=O)O)cn8C7CC7)CC6)cc5)cc4)CC3)c(F)cc2c1=O.[H]/N=C(\N=C(N)N1CCN(C(N)=N/C(=N/[H])N2CCN(c3nc4c(cc3F)c(=O)c(C)cn4-c3ccc(F)cc3F)CC2)CC1)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1.

What is the InChIKey of 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is FCZONOHMMZDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F2N14O6S.C46H44F6N16O4/c1-28-26-65(31-6-7-31)40-24-42(38(51)22-35(40)44(28)67)61-14-18-63(19-15-61)49(55)59-47(53)57-29-2-10-33(11-3-29)73(71,72)34-12-4-30(5-13-34)58-48(54)60-50(56)64-20-16-62(17-21-64)43-25-41-36(23-39(43)52)45(68)37(46(69)70)27-66(41)32-8-9-32;1-24-22-67(34-4-2-25(47)18-30(34)49)38-27(36(24)69)20-32(51)40(57-38)61-6-10-63(11-7-61)43(53)59-45(55)65-14-16-66(17-15-65)46(56)60-44(54)64-12-8-62(9-13-64)41-33(52)21-28-37(70)29(42(71)72)23-68(39(28)58-41)35-5-3-26(48)19-31(35)50/h2-5,10-13,22-27,31-32H,6-9,14-21H2,1H3,(H,69,70)(H4,53,55,57,59)(H4,54,56,58,60);2-5,18-23H,6-17H2,1H3,(H,71,72)(H3,53,55,59)(H3,54,56,60).

What are the key properties of 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 2014.07 g/mol, XLogP of 7.26, 14 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 91090260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).