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

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

5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67626594) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID	67626594
Molecular Formula	C20H24F2N4O3
Molecular Weight	406.43 g/mol
Exact Mass	406.18
IUPAC Name	5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILES	CC(C)(N)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChI	InChI=1S/C20H24F2N4O3/c1-20(2,24)9-5-6-25(7-9)17-13(21)15(23)12-16(14(17)22)26(10-3-4-10)8-11(18(12)27)19(28)29/h8-10H,3-7,23-24H2,1-2H3,(H,28,29)/t9-/m0/s1
InChIKey	PLPLQZQUEDGITG-VIFPVBQESA-N
XLogP	2.46
TPSA	114.58 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.43
LogP ≤ 5	2.46
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-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 67626594) is 5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(N)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.

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

The InChIKey is PLPLQZQUEDGITG-VIFPVBQESA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-20(2,24)9-5-6-25(7-9)17-13(21)15(23)12-16(14(17)22)26(10-3-4-10)8-11(18(12)27)19(28)29/h8-10H,3-7,23-24H2,1-2H3,(H,28,29)/t9-/m0/s1.

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

5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67626594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).