(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate

C21H21F5N4O4 — CID 88629069

IUPAC(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCC1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)OC(=O)C(F)(F)F)cn(C4CC4)c3c2F)C1C
InChIInChI=1S/C21H21F5N4O4/c1-8-9(2)29(6-5-28-8)17-13(22)15(27)12-16(14(17)23)30(10-3-4-10)7-11(18(12)31)19(32)34-20(33)21(24,25)26/h7-10,28H,3-6,27H2,1-2H3
InChIKeyJTCJIVBRLCUIAW-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.63
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 88629069) has the molecular formula C21H21F5N4O4 and a molecular weight of 488.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID88629069
Molecular FormulaC21H21F5N4O4
Molecular Weight488.41 g/mol
Exact Mass488.15
IUPAC Name(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCC1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)OC(=O)C(F)(F)F)cn(C4CC4)c3c2F)C1C
InChIInChI=1S/C21H21F5N4O4/c1-8-9(2)29(6-5-28-8)17-13(22)15(27)12-16(14(17)23)30(10-3-4-10)7-11(18(12)31)19(32)34-20(33)21(24,25)26/h7-10,28H,3-6,27H2,1-2H3
InChIKeyJTCJIVBRLCUIAW-UHFFFAOYSA-N
XLogP2.63
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70439378
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
5-amino-7-[(1S,2R,5S,6S)-6-amino-2-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 18648908
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57288556

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 88629069) is (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate is CC1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)OC(=O)C(F)(F)F)cn(C4CC4)c3c2F)C1C.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is JTCJIVBRLCUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O4/c1-8-9(2)29(6-5-28-8)17-13(22)15(27)12-16(14(17)23)30(10-3-4-10)7-11(18(12)31)19(32)34-20(33)21(24,25)26/h7-10,28H,3-6,27H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-amino-1-cyclopropyl-7-(2,3-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 88629069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).