ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate

C25H18Cl2F3N3O4 — CID 22121268

IUPACethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(NCc3ccc(OC)cc3)c(Cl)cc2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C25H18Cl2F3N3O4/c1-3-37-25(35)15-11-33(21-14(22(15)34)8-17(28)20(30)19(21)27)24-18(29)9-16(26)23(32-24)31-10-12-4-6-13(36-2)7-5-12/h4-9,11H,3,10H2,1-2H3,(H,31,32)
InChIKeyPVHMBEWREOROIM-UHFFFAOYSA-N
MW552.34 g/mol
LogP5.91
Rot. Bonds7

About ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 22121268) has the molecular formula C25H18Cl2F3N3O4 and a molecular weight of 552.34 g/mol. Its IUPAC name is ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID22121268
Molecular FormulaC25H18Cl2F3N3O4
Molecular Weight552.34 g/mol
Exact Mass551.06
IUPAC Nameethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(NCc3ccc(OC)cc3)c(Cl)cc2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C25H18Cl2F3N3O4/c1-3-37-25(35)15-11-33(21-14(22(15)34)8-17(28)20(30)19(21)27)24-18(29)9-16(26)23(32-24)31-10-12-4-6-13(36-2)7-5-12/h4-9,11H,3,10H2,1-2H3,(H,31,32)
InChIKeyPVHMBEWREOROIM-UHFFFAOYSA-N
XLogP5.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.34
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121286
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 134879802
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 22121268) is ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2nc(NCc3ccc(OC)cc3)c(Cl)cc2F)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is PVHMBEWREOROIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O4/c1-3-37-25(35)15-11-33(21-14(22(15)34)8-17(28)20(30)19(21)27)24-18(29)9-16(26)23(32-24)31-10-12-4-6-13(36-2)7-5-12/h4-9,11H,3,10H2,1-2H3,(H,31,32).
What are the key properties of ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 552.34 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 22121268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).