6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid

C24H19F2N5O4 — CID 24851640

IUPAC6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid
SMILESCOc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ncccn5)c4c3F)C2)cc1
InChIInChI=1S/C24H19F2N5O4/c1-35-15-5-3-13(4-6-15)29-14-10-30(11-14)21-18(25)9-16-20(19(21)26)31(24-27-7-2-8-28-24)12-17(22(16)32)23(33)34/h2-9,12,14,29H,10-11H2,1H3,(H,33,34)
InChIKeyGTKWTPNZNMYAMP-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.07
Rot. Bonds6

About 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid

6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid (PubChem CID 24851640) has the molecular formula C24H19F2N5O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid
PubChem CID24851640
Molecular FormulaC24H19F2N5O4
Molecular Weight479.44 g/mol
Exact Mass479.14
IUPAC Name6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid
SMILESCOc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ncccn5)c4c3F)C2)cc1
InChIInChI=1S/C24H19F2N5O4/c1-35-15-5-3-13(4-6-15)29-14-10-30(11-14)21-18(25)9-16-20(19(21)26)31(24-27-7-2-8-28-24)12-17(22(16)32)23(33)34/h2-9,12,14,29H,10-11H2,1H3,(H,33,34)
InChIKeyGTKWTPNZNMYAMP-UHFFFAOYSA-N
XLogP3.07
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
CID 11103027
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423721
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 42624254
1-(6-amino-5-fluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22121217
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985321
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54187244
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482130
(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486716

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid (CID 24851640) is 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid is COc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ncccn5)c4c3F)C2)cc1.
What is the InChIKey of 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid?
The InChIKey is GTKWTPNZNMYAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O4/c1-35-15-5-3-13(4-6-15)29-14-10-30(11-14)21-18(25)9-16-20(19(21)26)31(24-27-7-2-8-28-24)12-17(22(16)32)23(33)34/h2-9,12,14,29H,10-11H2,1H3,(H,33,34).
What are the key properties of 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid?
6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid has a molecular weight of 479.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-[3-(4-methoxyanilino)azetidin-1-yl]-4-oxo-1-pyrimidin-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 24851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).