6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid

C29H27F2N7O3 — CID 135345937

About 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid

6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135345937) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135345937
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1c(F)c(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N3CCCC3)c12
• InChI: InChI=1S/C29H27F2N7O3/c1-32-24-22(31)20(30)9-16-21-25(37-6-2-3-7-37)18(12-34-27(21)36-23(16)24)14-8-17-26(39)19(29(40)41)13-38(28(17)35-10-14)15-4-5-33-11-15/h8-10,12-13,15,32-33H,2-7,11H2,1H3,(H,34,36)(H,40,41)
• InChIKey: BNRRFTQKZRFWAF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (CID 135345937) is 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is CNc1c(F)c(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N3CCCC3)c12.

What is the InChIKey of 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BNRRFTQKZRFWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-32-24-22(31)20(30)9-16-21-25(37-6-2-3-7-37)18(12-34-27(21)36-23(16)24)14-8-17-26(39)19(29(40)41)13-38(28(17)35-10-14)15-4-5-33-11-15/h8-10,12-13,15,32-33H,2-7,11H2,1H3,(H,34,36)(H,40,41).

What are the key properties of 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6,7-difluoro-8-(methylamino)-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indol-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135345937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).