1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid

C18H11Cl2F3N4O4 — CID 170457987

IUPAC1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)c(Cl)c1F
InChIInChI=1S/C18H11Cl2F3N4O4/c19-9-11(22)16(24)25-17(12(9)23)27-4-7(18(30)31)15(29)6-1-8(21)14(10(20)13(6)27)26-2-5(28)3-26/h1,4-5,28H,2-3H2,(H2,24,25)(H,30,31)
InChIKeyXEPYYSMJCVUXTB-UHFFFAOYSA-N
MW475.21 g/mol
LogP2.57
Rot. Bonds3

About 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 170457987) has the molecular formula C18H11Cl2F3N4O4 and a molecular weight of 475.21 g/mol. Its IUPAC name is 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID170457987
Molecular FormulaC18H11Cl2F3N4O4
Molecular Weight475.21 g/mol
Exact Mass474.01
IUPAC Name1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)c(Cl)c1F
InChIInChI=1S/C18H11Cl2F3N4O4/c19-9-11(22)16(24)25-17(12(9)23)27-4-7(18(30)31)15(29)6-1-8(21)14(10(20)13(6)27)26-2-5(28)3-26/h1,4-5,28H,2-3H2,(H2,24,25)(H,30,31)
InChIKeyXEPYYSMJCVUXTB-UHFFFAOYSA-N
XLogP2.57
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

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
gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)
CID 51038053
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)-8-chloro-6-fluoro-7-[4-(1-fluoro-2-hydroxyethylidene)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 42641995
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate
CID 66647311
7-[(3Z)-3-(2-amino-1-chloroethylidene)piperidin-1-yl]-1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42641656
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-7-[(3E)-3-(1-chloro-2-hydroxyethylidene)piperidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 68523612
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
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate
CID 66687369
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 170457987) is 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid is Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)c(Cl)c1F.
What is the InChIKey of 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XEPYYSMJCVUXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O4/c19-9-11(22)16(24)25-17(12(9)23)27-4-7(18(30)31)15(29)6-1-8(21)14(10(20)13(6)27)26-2-5(28)3-26/h1,4-5,28H,2-3H2,(H2,24,25)(H,30,31).
What are the key properties of 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 475.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-chloro-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170457987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).