6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

C26H26FN5O3 — CID 146433456

IUPAC6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESCNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C26H26FN5O3/c1-28-13-18-7-10-30(15-18)24-12-23-20(11-22(24)27)25(33)21(26(34)35)16-31(23)14-17-3-5-19(6-4-17)32-9-2-8-29-32/h2-6,8-9,11-12,16,18,28H,7,10,13-15H2,1H3,(H,34,35)/t18-/m0/s1
InChIKeyUIPUHYGTKPKXLX-SFHVURJKSA-N
MW475.52 g/mol
LogP3.12
Rot. Bonds7

About 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 146433456) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
PubChem CID146433456
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESCNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C26H26FN5O3/c1-28-13-18-7-10-30(15-18)24-12-23-20(11-22(24)27)25(33)21(26(34)35)16-31(23)14-17-3-5-19(6-4-17)32-9-2-8-29-32/h2-6,8-9,11-12,16,18,28H,7,10,13-15H2,1H3,(H,34,35)/t18-/m0/s1
InChIKeyUIPUHYGTKPKXLX-SFHVURJKSA-N
XLogP3.12
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid with MolForge

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Related Compounds

Irloxacin
CID 65828
5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24963518
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24965998
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24966000
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967069
5,8-Difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44816721
5-Fluoro-1-[(2-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46188031
8-Fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
5-fluoro-1-[(1-methyl-1H-indazol-5-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 54581661
8-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225077
5-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225111
5,8-Difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225112

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (CID 146433456) is 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is CNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is UIPUHYGTKPKXLX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-28-13-18-7-10-30(15-18)24-12-23-20(11-22(24)27)25(33)21(26(34)35)16-31(23)14-17-3-5-19(6-4-17)32-9-2-8-29-32/h2-6,8-9,11-12,16,18,28H,7,10,13-15H2,1H3,(H,34,35)/t18-/m0/s1.
What are the key properties of 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 146433456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).