1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H19F5N4O4 — CID 143016294

IUPAC1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(CCC[C@H](O)C(F)F)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(N)c(F)cc1F
InChIInChI=1S/C21H19F5N4O4/c1-29(4-2-3-16(31)18(25)26)15-7-14-9(5-11(15)22)17(32)10(21(33)34)8-30(14)20-13(24)6-12(23)19(27)28-20/h5-8,16,18,31H,2-4H2,1H3,(H2,27,28)(H,33,34)/t16-/m0/s1
InChIKeyJLRIOTDQLIBLAR-INIZCTEOSA-N
MW486.40 g/mol
LogP2.93
Rot. Bonds8

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016294) has the molecular formula C21H19F5N4O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID143016294
Molecular FormulaC21H19F5N4O4
Molecular Weight486.40 g/mol
Exact Mass486.13
IUPAC Name1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(CCC[C@H](O)C(F)F)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(N)c(F)cc1F
InChIInChI=1S/C21H19F5N4O4/c1-29(4-2-3-16(31)18(25)26)15-7-14-9(5-11(15)22)17(32)10(21(33)34)8-30(14)20-13(24)6-12(23)19(27)28-20/h5-8,16,18,31H,2-4H2,1H3,(H2,27,28)(H,33,34)/t16-/m0/s1
InChIKeyJLRIOTDQLIBLAR-INIZCTEOSA-N
XLogP2.93
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143136205
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
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11578213
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 127046148
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 125130373
1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143016239
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
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6,7-difluoro-4-oxo-1,5-naphthyridine-3-carboxylic acid
CID 68572617
7-(3-aminopyrrol-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 174257464
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 42641995
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(3E)-3-(1-aminopropan-2-ylidene)piperidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42642109

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CN(CCC[C@H](O)C(F)F)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(N)c(F)cc1F.
What is the InChIKey of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JLRIOTDQLIBLAR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F5N4O4/c1-29(4-2-3-16(31)18(25)26)15-7-14-9(5-11(15)22)17(32)10(21(33)34)8-30(14)20-13(24)6-12(23)19(27)28-20/h5-8,16,18,31H,2-4H2,1H3,(H2,27,28)(H,33,34)/t16-/m0/s1.
What are the key properties of 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 486.40 g/mol, XLogP of 2.93, 8 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-[[(4S)-5,5-difluoro-4-hydroxypentyl]-methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).