potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

C26H21F2KN6O3 — CID 163290172

About potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 163290172) has the molecular formula C26H21F2KN6O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 163290172
• Molecular Formula: C26H21F2KN6O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.13
• IUPAC Name: potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: Nc1ncc(CN2CCc3cc(-c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)ccc32)c(N)n1.[K+]
• InChI: InChI=1S/C26H22F2N6O3.K/c27-18-8-16-22(34(15-2-3-15)11-17(23(16)35)25(36)37)21(28)20(18)13-1-4-19-12(7-13)5-6-33(19)10-14-9-31-26(30)32-24(14)29;/h1,4,7-9,11,15H,2-3,5-6,10H2,(H,36,37)(H4,29,30,31,32);/q;+1/p-1
• InChIKey: GFWJDCWJBWSPCM-UHFFFAOYSA-M
• XLogP: -0.83
• TPSA: 143.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 163290172) is potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is Nc1ncc(CN2CCc3cc(-c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)ccc32)c(N)n1.[K+].

What is the InChIKey of potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is GFWJDCWJBWSPCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F2N6O3.K/c27-18-8-16-22(34(15-2-3-15)11-17(23(16)35)25(36)37)21(28)20(18)13-1-4-19-12(7-13)5-6-33(19)10-14-9-31-26(30)32-24(14)29;/h1,4,7-9,11,15H,2-3,5-6,10H2,(H,36,37)(H4,29,30,31,32);/q;+1/p-1.

What are the key properties of potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 542.59 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 163290172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).