6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H28FN7O3 — CID 135346171

About 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346171) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346171
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(NC4CC4)C3)c12
• InChI: InChI=1S/C29H28FN7O3/c1-31-22-9-15(30)8-18-23-25(37-6-5-17(12-37)34-16-3-4-16)20(11-32-27(23)35-24(18)22)14-7-19-26(38)21(29(39)40)13-36(2)28(19)33-10-14/h7-11,13,16-17,31,34H,3-6,12H2,1-2H3,(H,32,35)(H,39,40)
• InChIKey: MUMBBVTXWZXMSU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346171) is 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(NC4CC4)C3)c12.

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

The InChIKey is MUMBBVTXWZXMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-31-22-9-15(30)8-18-23-25(37-6-5-17(12-37)34-16-3-4-16)20(11-32-27(23)35-24(18)22)14-7-19-26(38)21(29(39)40)13-36(2)28(19)33-10-14/h7-11,13,16-17,31,34H,3-6,12H2,1-2H3,(H,32,35)(H,39,40).

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

6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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 541.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-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 135346171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).