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

C29H30F3N7O3 — CID 166656003

About 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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 166656003) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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: 166656003
• Molecular Formula: C29H30F3N7O3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC[C@H](F)CN(CN(C)C)c1c(-c2cnc3c(c2)c(=O)c(C(=O)O)cn3C)cnc2[nH]c3c(NC)cc(F)c(F)c3c12
• InChI: InChI=1S/C29H30F3N7O3/c1-6-15(30)11-39(13-37(3)4)25-17(14-7-16-26(40)18(29(41)42)12-38(5)28(16)35-9-14)10-34-27-22(25)21-23(32)19(31)8-20(33-2)24(21)36-27/h7-10,12,15,33H,6,11,13H2,1-5H3,(H,34,36)(H,41,42)/t15-/m0/s1
• InChIKey: PGULJJVNZGFPEX-HNNXBMFYSA-N
• XLogP: 4.72
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 166656003) is 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC[C@H](F)CN(CN(C)C)c1c(-c2cnc3c(c2)c(=O)c(C(=O)O)cn3C)cnc2[nH]c3c(NC)cc(F)c(F)c3c12.

What is the InChIKey of 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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 PGULJJVNZGFPEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-6-15(30)11-39(13-37(3)4)25-17(14-7-16-26(40)18(29(41)42)12-38(5)28(16)35-9-14)10-34-27-22(25)21-23(32)19(31)8-20(33-2)24(21)36-27/h7-10,12,15,33H,6,11,13H2,1-5H3,(H,34,36)(H,41,42)/t15-/m0/s1.

What are the key properties of 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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 581.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(dimethylamino)methyl-[(2S)-2-fluorobutyl]amino]-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 166656003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).