7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid

C26H22ClFN4O4 — CID 167527168

IUPAC7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CCC[C@@H]3CNc3ncccc3Cl)c(F)cc2c1=O
InChIInChI=1S/C26H22ClFN4O4/c27-20-4-1-9-29-25(20)30-13-16-3-2-10-31(16)23-12-22-18(11-21(23)28)24(34)19(26(35)36)14-32(22)15-5-7-17(33)8-6-15/h1,4-9,11-12,14,16,33H,2-3,10,13H2,(H,29,30)(H,35,36)/t16-/m1/s1
InChIKeyVDYMFAFEWJNPKX-MRXNPFEDSA-N
MW508.94 g/mol
LogP4.66
Rot. Bonds6

About 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid

7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 167527168) has the molecular formula C26H22ClFN4O4 and a molecular weight of 508.94 g/mol. Its IUPAC name is 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID167527168
Molecular FormulaC26H22ClFN4O4
Molecular Weight508.94 g/mol
Exact Mass508.13
IUPAC Name7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CCC[C@@H]3CNc3ncccc3Cl)c(F)cc2c1=O
InChIInChI=1S/C26H22ClFN4O4/c27-20-4-1-9-29-25(20)30-13-16-3-2-10-31(16)23-12-22-18(11-21(23)28)24(34)19(26(35)36)14-32(22)15-5-7-17(33)8-6-15/h1,4-9,11-12,14,16,33H,2-3,10,13H2,(H,29,30)(H,35,36)/t16-/m1/s1
InChIKeyVDYMFAFEWJNPKX-MRXNPFEDSA-N
XLogP4.66
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156847942
1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848092
1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156848011
6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848242
6-fluoro-7-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxo-1-pyrazin-2-ylquinoline-3-carboxylic acid
CID 156848048
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 156848812
7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid
CID 156848707
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 156848764
7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 15140279
1-cyclobutyl-6-fluoro-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848618
6-fluoro-1-(3-hydroxycyclobutyl)-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848512
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 156847965

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid (CID 167527168) is 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CCC[C@@H]3CNc3ncccc3Cl)c(F)cc2c1=O.
What is the InChIKey of 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VDYMFAFEWJNPKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22ClFN4O4/c27-20-4-1-9-29-25(20)30-13-16-3-2-10-31(16)23-12-22-18(11-21(23)28)24(34)19(26(35)36)14-32(22)15-5-7-17(33)8-6-15/h1,4-9,11-12,14,16,33H,2-3,10,13H2,(H,29,30)(H,35,36)/t16-/m1/s1.
What are the key properties of 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 508.94 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167527168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).