6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

C20H14ClFN6O — CID 91414273

IUPAC6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(Nc3c(F)cc(-c4ccn[nH]4)cc3Cl)c3c(c12)=CNCC=3
InChIInChI=1S/C20H14ClFN6O/c21-13-7-10(15-3-6-25-28-15)8-14(22)18(13)27-19-11-1-4-23-9-12(11)17-16(26-19)2-5-24-20(17)29/h1-3,5-9,23H,4H2,(H,24,29)(H,25,28)(H,26,27)
InChIKeyXCSOHDWFYCQTPV-UHFFFAOYSA-N
MW408.82 g/mol
LogP1.97
Rot. Bonds3

About 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (PubChem CID 91414273) has the molecular formula C20H14ClFN6O and a molecular weight of 408.82 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
PubChem CID91414273
Molecular FormulaC20H14ClFN6O
Molecular Weight408.82 g/mol
Exact Mass408.09
IUPAC Name6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(Nc3c(F)cc(-c4ccn[nH]4)cc3Cl)c3c(c12)=CNCC=3
InChIInChI=1S/C20H14ClFN6O/c21-13-7-10(15-3-6-25-28-15)8-14(22)18(13)27-19-11-1-4-23-9-12(11)17-16(26-19)2-5-24-20(17)29/h1-3,5-9,23H,4H2,(H,24,29)(H,25,28)(H,26,27)
InChIKeyXCSOHDWFYCQTPV-UHFFFAOYSA-N
XLogP1.97
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2,6-dichloro-4-[1-(prop-2-enoxyamino)ethenyl]anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 91479396
6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 91511400
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one
CID 89367220
5-fluoro-7-[3-(1H-pyrazol-5-yl)phenyl]-2H-isoquinolin-1-one
CID 167973585
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59436033
5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59435995
3-(2-chloro-4,6-difluoroanilino)pyridazine-4-carbonitrile
CID 83088195
3-chloro-2-(2-fluorophenyl)-6H-1,6-naphthyridin-5-one
CID 146235111
3-N-(2-chloro-4,6-difluorophenyl)pyrazine-2,3-diamine
CID 102987080
5-(4-chlorophenyl)-1H-pyrazole
CID 714291
N-(2-chloro-4,6-difluorophenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 83082819

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The IUPAC name of 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (CID 91414273) is 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is O=c1[nH]ccc2nc(Nc3c(F)cc(-c4ccn[nH]4)cc3Cl)c3c(c12)=CNCC=3.
What is the InChIKey of 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The InChIKey is XCSOHDWFYCQTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O/c21-13-7-10(15-3-6-25-28-15)8-14(22)18(13)27-19-11-1-4-23-9-12(11)17-16(26-19)2-5-24-20(17)29/h1-3,5-9,23H,4H2,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one has a molecular weight of 408.82 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-4-(1H-pyrazol-5-yl)anilino]-8,9-dihydro-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is sourced from PubChem (CID 91414273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).