2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C64H48ClF13N18O10 — CID 160529053

IUPAC2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1nc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)co1.Cc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1Cl.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1F.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccoc1
InChIInChI=1S/C17H13ClF3N5O2.C17H12F4N4O2.C15H12F3N5O3.C15H11F3N4O3/c1-10-13(18)4-11(5-22-10)8-26-15(27)3-2-14(25-26)12-6-23-16(24-7-12)28-9-17(19,20)21;18-13-4-2-1-3-11(13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;1-9-21-11(7-25-9)6-23-13(24)3-2-12(22-23)10-4-19-14(20-5-10)26-8-15(16,17)18;16-15(17,18)9-25-14-19-5-11(6-20-14)12-1-2-13(23)22(21-12)7-10-3-4-24-8-10/h2-7H,8-9H2,1H3;1-8H,9-10H2;2-5,7H,6,8H2,1H3;1-6,8H,7,9H2
InChIKeyQVHGCUNAOBVUME-UHFFFAOYSA-N
MW1511.63 g/mol
LogP10.14
Rot. Bonds20

About 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 160529053) has the molecular formula C64H48ClF13N18O10 and a molecular weight of 1511.63 g/mol. Its IUPAC name is 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID160529053
Molecular FormulaC64H48ClF13N18O10
Molecular Weight1511.63 g/mol
Exact Mass1510.33
IUPAC Name2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCc1nc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)co1.Cc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1Cl.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1F.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccoc1
InChIInChI=1S/C17H13ClF3N5O2.C17H12F4N4O2.C15H12F3N5O3.C15H11F3N4O3/c1-10-13(18)4-11(5-22-10)8-26-15(27)3-2-14(25-26)12-6-23-16(24-7-12)28-9-17(19,20)21;18-13-4-2-1-3-11(13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;1-9-21-11(7-25-9)6-23-13(24)3-2-12(22-23)10-4-19-14(20-5-10)26-8-15(16,17)18;16-15(17,18)9-25-14-19-5-11(6-20-14)12-1-2-13(23)22(21-12)7-10-3-4-24-8-10/h2-7H,8-9H2,1H3;1-8H,9-10H2;2-5,7H,6,8H2,1H3;1-6,8H,7,9H2
InChIKeyQVHGCUNAOBVUME-UHFFFAOYSA-N
XLogP10.14
TPSA331.66 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.63
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one with MolForge

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Related Compounds

5-chloro-N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)pyridine-3-carboxamide;N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-fluoro-2-pyrimidin-2-ylpyridine-3-carboxamide;N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-4-(triazol-2-yl)pyridine-3-carboxamide;N-ethyl-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-3-(triazol-2-yl)pyridine-2-carboxamide
CID 157877508
[(2S,3R)-3-[(5-chloro-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone;[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone;[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 158322014
[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 158855781
[(2S,3R)-3-[(5-chloro-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(3-ethoxy-6-methyl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 159416489
2-[(2-Fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 160255419
3-Chloro-2-methoxy-5-methylpyridine;2-fluoro-3,5-dimethylpyridine;3-fluoro-2-methoxy-5-methylpyridine;3-fluoro-5-methyl-2-(trifluoromethyl)pyridine;2-isocyano-5-methylpyridine;2-methoxy-5-methylpyrimidine;2-(5-methyl-2-pyridinyl)-1,3-oxazole;2-(6-methyl-3-pyridinyl)-1,3-oxazole;2-(5-methylpyrimidin-2-yl)-1,3-oxazole;3-methylquinoline;5-methyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 160536241
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
CID 160624759
[(2S,3R)-3-[(5-chloro-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone;(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 160940193
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-[(4-methylpiperazin-1-yl)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
CID 157800711
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
CID 161100388
9-(6-Chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
CID 163728681

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 160529053) is 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is Cc1nc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)co1.Cc1ncc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cc1Cl.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccccc1F.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccoc1.
What is the InChIKey of 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is QVHGCUNAOBVUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2.C17H12F4N4O2.C15H12F3N5O3.C15H11F3N4O3/c1-10-13(18)4-11(5-22-10)8-26-15(27)3-2-14(25-26)12-6-23-16(24-7-12)28-9-17(19,20)21;18-13-4-2-1-3-11(13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;1-9-21-11(7-25-9)6-23-13(24)3-2-12(22-23)10-4-19-14(20-5-10)26-8-15(16,17)18;16-15(17,18)9-25-14-19-5-11(6-20-14)12-1-2-13(23)22(21-12)7-10-3-4-24-8-10/h2-7H,8-9H2,1H3;1-8H,9-10H2;2-5,7H,6,8H2,1H3;1-6,8H,7,9H2.
What are the key properties of 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 1511.63 g/mol, XLogP of 10.14, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-methyl-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-fluorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-(furan-3-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 160529053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).