[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate

C21H17ClF4N4O3 — CID 57242814

IUPAC[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESNCC1CCN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3c(Cl)c(F)c(F)cc3c2=O)C1
InChIInChI=1S/C21H17ClF4N4O3/c22-17-18(26)14(25)3-10-19(17)30(16-5-15(28)12(23)4-13(16)24)8-11(20(10)31)21(32)33-29-2-1-9(6-27)7-29/h3-5,8-9H,1-2,6-7,27-28H2
InChIKeyQOUPNOJMUKOYCP-UHFFFAOYSA-N
MW484.84 g/mol
LogP3.14
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate

[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 57242814) has the molecular formula C21H17ClF4N4O3 and a molecular weight of 484.84 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID57242814
Molecular FormulaC21H17ClF4N4O3
Molecular Weight484.84 g/mol
Exact Mass484.09
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESNCC1CCN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3c(Cl)c(F)c(F)cc3c2=O)C1
InChIInChI=1S/C21H17ClF4N4O3/c22-17-18(26)14(25)3-10-19(17)30(16-5-15(28)12(23)4-13(16)24)8-11(20(10)31)21(32)33-29-2-1-9(6-27)7-29/h3-5,8-9H,1-2,6-7,27-28H2
InChIKeyQOUPNOJMUKOYCP-UHFFFAOYSA-N
XLogP3.14
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 172774232
(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 57268969
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284814
ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121286
1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 23284812
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67597973

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 57242814) is [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate is NCC1CCN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3c(Cl)c(F)c(F)cc3c2=O)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is QOUPNOJMUKOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3/c22-17-18(26)14(25)3-10-19(17)30(16-5-15(28)12(23)4-13(16)24)8-11(20(10)31)21(32)33-29-2-1-9(6-27)7-29/h3-5,8-9H,1-2,6-7,27-28H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?
[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 484.84 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 57242814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).