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

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

5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69138165) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID	69138165
Molecular Formula	C21H23F3N4O3
Molecular Weight	436.43 g/mol
Exact Mass	436.17
IUPAC Name	5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES	CNC1([C@@H]2CCN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)C2)CC1
InChI	InChI=1S/C21H23F3N4O3/c1-26-21(3-4-21)9-2-5-27(7-9)18-14(23)16(25)13-17(15(18)24)28(12-6-11(12)22)8-10(19(13)29)20(30)31/h8-9,11-12,26H,2-7,25H2,1H3,(H,30,31)/t9-,11+,12-/m1/s1
InChIKey	JBBYKUQHWIJPMK-ADEWGFFLSA-N
XLogP	2.42
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	436.43
LogP ≤ 5	2.42
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-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 69138165) is 5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNC1([C@@H]2CCN(c3c(F)c(N)c4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)C2)CC1.

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

The InChIKey is JBBYKUQHWIJPMK-ADEWGFFLSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-26-21(3-4-21)9-2-5-27(7-9)18-14(23)16(25)13-17(15(18)24)28(12-6-11(12)22)8-10(19(13)29)20(30)31/h8-9,11-12,26H,2-7,25H2,1H3,(H,30,31)/t9-,11+,12-/m1/s1.

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

5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69138165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).