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

C30H31F2N7O3 — CID 135346029

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

6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346029) has the molecular formula C30H31F2N7O3 and a molecular weight of 575.62 g/mol. Its IUPAC name is 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346029
• Molecular Formula: C30H31F2N7O3
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.25
• IUPAC Name: 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(C)(CN(C)C)C3)c12
• InChI: InChI=1S/C30H31F2N7O3/c1-30(13-37(3)4)6-7-39(14-30)25-17(15-8-16-26(40)18(29(41)42)12-38(5)28(16)35-10-15)11-34-27-22(25)21-23(32)19(31)9-20(33-2)24(21)36-27/h8-12,33H,6-7,13-14H2,1-5H3,(H,34,36)(H,41,42)
• InChIKey: QSERTIACSYCAIG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346029) is 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(C)(CN(C)C)C3)c12.

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

The InChIKey is QSERTIACSYCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O3/c1-30(13-37(3)4)6-7-39(14-30)25-17(15-8-16-26(40)18(29(41)42)12-38(5)28(16)35-10-15)11-34-27-22(25)21-23(32)19(31)9-20(33-2)24(21)36-27/h8-12,33H,6-7,13-14H2,1-5H3,(H,34,36)(H,41,42).

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

6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 575.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).