5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

C20H13ClF5N5O — CID 177107856

IUPAC5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(/C=C(/F)c4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl
InChIInChI=1S/C20H13ClF5N5O/c21-18-17(7-29-30-19(18)32)31-4-3-12-15(27-9-28-16(12)8-31)6-14(23)11-2-1-10(22)5-13(11)20(24,25)26/h1-2,5-7,9H,3-4,8H2,(H,30,32)/b14-6+
InChIKeyGUNWXAXWUIBWJA-MKMNVTDBSA-N
MW469.80 g/mol
LogP4.40
Rot. Bonds3

About 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 177107856) has the molecular formula C20H13ClF5N5O and a molecular weight of 469.80 g/mol. Its IUPAC name is 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID177107856
Molecular FormulaC20H13ClF5N5O
Molecular Weight469.80 g/mol
Exact Mass469.07
IUPAC Name5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(/C=C(/F)c4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl
InChIInChI=1S/C20H13ClF5N5O/c21-18-17(7-29-30-19(18)32)31-4-3-12-15(27-9-28-16(12)8-31)6-14(23)11-2-1-10(22)5-13(11)20(24,25)26/h1-2,5-7,9H,3-4,8H2,(H,30,32)/b14-6+
InChIKeyGUNWXAXWUIBWJA-MKMNVTDBSA-N
XLogP4.40
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 155698008
5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 175629798
2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
CID 177107855
7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
CID 146467183
5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 146448152
5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138471944
5-chloro-4-[4-(2-ethyl-3-fluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 146448092
5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 164855190
4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546781
5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929585
4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546868
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphite
CID 178034816

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 177107856) is 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(/C=C(/F)c4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is GUNWXAXWUIBWJA-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H13ClF5N5O/c21-18-17(7-29-30-19(18)32)31-4-3-12-15(27-9-28-16(12)8-31)6-14(23)11-2-1-10(22)5-13(11)20(24,25)26/h1-2,5-7,9H,3-4,8H2,(H,30,32)/b14-6+.
What are the key properties of 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 469.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(E)-2-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 177107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).