4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one

C28H35FN4O2 — CID 154987910

IUPAC4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc(F)c(-c4ccn(C)c(=O)c4)cc3O)nn2)C1
InChIInChI=1S/C28H35FN4O2/c1-5-12-28(2)13-7-6-8-20(18-28)33(4)26-10-9-24(30-31-26)22-16-23(29)21(17-25(22)34)19-11-14-32(3)27(35)15-19/h9-11,14-17,20,34H,5-8,12-13,18H2,1-4H3/t20-,28+/m0/s1
InChIKeyJDNMKDJARCEYJS-WTYVLRPYSA-N
MW478.61 g/mol
LogP5.93
Rot. Bonds6

About 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one

4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 154987910) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
PubChem CID154987910
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc(F)c(-c4ccn(C)c(=O)c4)cc3O)nn2)C1
InChIInChI=1S/C28H35FN4O2/c1-5-12-28(2)13-7-6-8-20(18-28)33(4)26-10-9-24(30-31-26)22-16-23(29)21(17-25(22)34)19-11-14-32(3)27(35)15-19/h9-11,14-17,20,34H,5-8,12-13,18H2,1-4H3/t20-,28+/m0/s1
InChIKeyJDNMKDJARCEYJS-WTYVLRPYSA-N
XLogP5.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methylpyridazin-3-one
CID 154988061
4-fluoro-2-[4-fluoro-6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155041183
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 155407396
6-chloro-N-methyl-N-[(1S,3R)-3-methyl-3-propylcycloheptyl]pyridazin-3-amine
CID 155091986
4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 166586388
(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983344
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137464784
4-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-1,6-dimethylpyridin-2-one
CID 154988068
6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 155409166
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol
CID 175845532
4-[4-[6-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167369547
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 154987984

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one (CID 154987910) is 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one is CCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc(F)c(-c4ccn(C)c(=O)c4)cc3O)nn2)C1.
What is the InChIKey of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is JDNMKDJARCEYJS-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-5-12-28(2)13-7-6-8-20(18-28)33(4)26-10-9-24(30-31-26)22-16-23(29)21(17-25(22)34)19-11-14-32(3)27(35)15-19/h9-11,14-17,20,34H,5-8,12-13,18H2,1-4H3/t20-,28+/m0/s1.
What are the key properties of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?
4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 478.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154987910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).