5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

About 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69138245) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID	69138245
Molecular Formula	C22H26F2N4O3
Molecular Weight	432.47 g/mol
Exact Mass	432.20
IUPAC Name	5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES	CNC1(C2CCN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn([C@@H]5C[C@H]5F)c4c3C)C2)CC1
InChI	InChI=1S/C22H26F2N4O3/c1-10-18-15(20(29)12(21(30)31)9-28(18)14-7-13(14)23)17(25)16(24)19(10)27-6-3-11(8-27)22(26-2)4-5-22/h9,11,13-14,26H,3-8,25H2,1-2H3,(H,30,31)/t11?,13-,14-/m1/s1
InChIKey	IWSRMYDMLURMPF-HIDCPEKUSA-N
XLogP	2.59
TPSA	100.59 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 69138245) is 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNC1(C2CCN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn([C@@H]5C[C@H]5F)c4c3C)C2)CC1.

What is the InChIKey of 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IWSRMYDMLURMPF-HIDCPEKUSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-10-18-15(20(29)12(21(30)31)9-28(18)14-7-13(14)23)17(25)16(24)19(10)27-6-3-11(8-27)22(26-2)4-5-22/h9,11,13-14,26H,3-8,25H2,1-2H3,(H,30,31)/t11?,13-,14-/m1/s1.

What are the key properties of 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69138245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).