6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C27H26F2N6O3 — CID 135345980

About 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135345980) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135345980
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCCN(C)c1c(-c2cnc3c(c2)c(=O)c(C(=O)O)cn3CC)cnc2[nH]c3c(NC)cc(F)c(F)c3c12
• InChI: InChI=1S/C27H26F2N6O3/c1-5-7-34(4)23-15(11-31-25-20(23)19-21(29)17(28)9-18(30-3)22(19)33-25)13-8-14-24(36)16(27(37)38)12-35(6-2)26(14)32-10-13/h8-12,30H,5-7H2,1-4H3,(H,31,33)(H,37,38)
• InChIKey: FOYWETDYEHXELP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135345980) is 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCCN(C)c1c(-c2cnc3c(c2)c(=O)c(C(=O)O)cn3CC)cnc2[nH]c3c(NC)cc(F)c(F)c3c12.

What is the InChIKey of 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is FOYWETDYEHXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-5-7-34(4)23-15(11-31-25-20(23)19-21(29)17(28)9-18(30-3)22(19)33-25)13-8-14-24(36)16(27(37)38)12-35(6-2)26(14)32-10-13/h8-12,30H,5-7H2,1-4H3,(H,31,33)(H,37,38).

What are the key properties of 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 520.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-difluoro-8-(methylamino)-4-[methyl(propyl)amino]-9H-pyrido[2,3-b]indol-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).