ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C34H34F5N7O5 — CID 135346988

About ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 135346988) has the molecular formula C34H34F5N7O5 and a molecular weight of 715.68 g/mol. Its IUPAC name is ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 135346988
• Molecular Formula: C34H34F5N7O5
• Molecular Weight: 715.68 g/mol
• Exact Mass: 715.25
• IUPAC Name: ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(C)c2ncc(-c3cnc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c5c4c3N3CCNC(C(F)(F)F)C3)cc2c1=O
• InChI: InChI=1S/C34H34F5N7O5/c1-7-50-31(48)19-14-44(5)30-17(28(19)47)10-16(12-42-30)18-13-41-29-24(27(18)46-9-8-40-22(15-46)34(37,38)39)23-25(36)20(35)11-21(26(23)43-29)45(6)32(49)51-33(2,3)4/h10-14,22,40H,7-9,15H2,1-6H3,(H,41,43)
• InChIKey: UMERGVVIKWDJAH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 135346988) is ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C)c2ncc(-c3cnc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c5c4c3N3CCNC(C(F)(F)F)C3)cc2c1=O.

What is the InChIKey of ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is UMERGVVIKWDJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N7O5/c1-7-50-31(48)19-14-44(5)30-17(28(19)47)10-16(12-42-30)18-13-41-29-24(27(18)46-9-8-40-22(15-46)34(37,38)39)23-25(36)20(35)11-21(26(23)43-29)45(6)32(49)51-33(2,3)4/h10-14,22,40H,7-9,15H2,1-6H3,(H,41,43).

What are the key properties of ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 715.68 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 135346988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).