1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid

C25H22F3N3O3 — CID 19024491

IUPAC1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC3=C(CN(C)CC3)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C25H22F3N3O3/c1-13-22-20(8-21(23(13)28)30-10-14-5-6-29(2)9-15(14)11-30)31(12-17(24(22)32)25(33)34)19-4-3-16(26)7-18(19)27/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,33,34)
InChIKeyGWFLSAFXGGUZBC-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.87
Rot. Bonds3

About 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 19024491) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID19024491
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC3=C(CN(C)CC3)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C25H22F3N3O3/c1-13-22-20(8-21(23(13)28)30-10-14-5-6-29(2)9-15(14)11-30)31(12-17(24(22)32)25(33)34)19-4-3-16(26)7-18(19)27/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,33,34)
InChIKeyGWFLSAFXGGUZBC-UHFFFAOYSA-N
XLogP3.87
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 19046050
1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14774110
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23364549
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 82421494
6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-5-fluoro-4-oxo-1,7-naphthyridine-3-carboxylic acid
CID 90226048
1-(2,4-difluorophenyl)-7-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19883281
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530
1-(2,4-difluorophenyl)-6,7-difluoro-3-hydroxy-5-methyl-4-oxoquinoline-2-carboxylic acid
CID 54726157
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
6,7-difluoro-5-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 19939858
7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,5-naphthyridine-3-carboxylic acid
CID 68523620

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 19024491) is 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(N2CC3=C(CN(C)CC3)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GWFLSAFXGGUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-13-22-20(8-21(23(13)28)30-10-14-5-6-29(2)9-15(14)11-30)31(12-17(24(22)32)25(33)34)19-4-3-16(26)7-18(19)27/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,33,34).
What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid?
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 469.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).