6-[4-[3-(aminomethyl)pyrrolidin-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

C27H25F2N7O3 — CID 156777960

About 6-[4-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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 156777960) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is 6-[4-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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: 156777960
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 6-[4-[3-(aminomethyl)pyrrolidin-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(CN)C3)c12
• InChI: InChI=1S/C27H25F2N7O3/c1-31-18-6-17(28)21(29)19-20-23(36-4-3-12(7-30)10-36)15(9-32-25(20)34-22(18)19)13-5-14-24(37)16(27(38)39)11-35(2)26(14)33-8-13/h5-6,8-9,11-12,31H,3-4,7,10,30H2,1-2H3,(H,32,34)(H,38,39)
• InChIKey: UHWBGNNYGMLONS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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 156777960) is 6-[4-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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(CN)C3)c12.

What is the InChIKey of 6-[4-[3-(aminomethyl)pyrrolidin-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 UHWBGNNYGMLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-31-18-6-17(28)21(29)19-20-23(36-4-3-12(7-30)10-36)15(9-32-25(20)34-22(18)19)13-5-14-24(37)16(27(38)39)11-35(2)26(14)33-8-13/h5-6,8-9,11-12,31H,3-4,7,10,30H2,1-2H3,(H,32,34)(H,38,39).

What are the key properties of 6-[4-[3-(aminomethyl)pyrrolidin-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-(aminomethyl)pyrrolidin-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 533.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(aminomethyl)pyrrolidin-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 156777960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).