1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H17F5N4O4 — CID 11167624

IUPAC1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(C(O)C(F)F)C4)cc32)c(F)cc1F
InChIInChI=1S/C21H17F5N4O4/c22-11-3-9-14(5-15(11)29-2-1-8(6-29)16(31)18(25)26)30(7-10(17(9)32)21(33)34)20-13(24)4-12(23)19(27)28-20/h3-5,7-8,16,18,31H,1-2,6H2,(H2,27,28)(H,33,34)
InChIKeyLJPNJMUXJRBYIP-UHFFFAOYSA-N
MW484.38 g/mol
LogP2.54
Rot. Bonds5

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11167624) has the molecular formula C21H17F5N4O4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID11167624
Molecular FormulaC21H17F5N4O4
Molecular Weight484.38 g/mol
Exact Mass484.12
IUPAC Name1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(C(O)C(F)F)C4)cc32)c(F)cc1F
InChIInChI=1S/C21H17F5N4O4/c22-11-3-9-14(5-15(11)29-2-1-8(6-29)16(31)18(25)26)30(7-10(17(9)32)21(33)34)20-13(24)4-12(23)19(27)28-20/h3-5,7-8,16,18,31H,1-2,6H2,(H2,27,28)(H,33,34)
InChIKeyLJPNJMUXJRBYIP-UHFFFAOYSA-N
XLogP2.54
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 143016266
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 125130373
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143016294
1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143136205
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11361110
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363
1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54251230
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985302
1-(2,4-difluorophenyl)-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56978082
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid;trihydrate
CID 46206335

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11167624) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(C(O)C(F)F)C4)cc32)c(F)cc1F.
What is the InChIKey of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LJPNJMUXJRBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O4/c22-11-3-9-14(5-15(11)29-2-1-8(6-29)16(31)18(25)26)30(7-10(17(9)32)21(33)34)20-13(24)4-12(23)19(27)28-20/h3-5,7-8,16,18,31H,1-2,6H2,(H2,27,28)(H,33,34).
What are the key properties of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 484.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).