2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid

C33H37F2N5O7S — CID 143930609

IUPAC2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid
SMILESCC(/C=C\N(C)c1ccc(F)cc1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2N2CCOCC2)c(F)c1.CS(=O)(=O)O
InChIInChI=1S/C18H19FN4O2.C14H14FNO2.CH4O3S/c1-20-13-2-3-17(14(19)9-13)25-18-8-12-11-21-22-15(12)10-16(18)23-4-6-24-7-5-23;1-11(12(9-17)10-18)7-8-16(2)14-5-3-13(15)4-6-14;1-5(2,3)4/h2-3,8-11,20H,4-7H2,1H3,(H,21,22);3-10H,1-2H3;1H3,(H,2,3,4)/b;8-7-;
InChIKeyUTJJIKURIUSWKV-HXIBTQJOSA-N
MW685.75 g/mol
LogP5.37
Rot. Bonds9

About 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid

2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid (PubChem CID 143930609) has the molecular formula C33H37F2N5O7S and a molecular weight of 685.75 g/mol. Its IUPAC name is 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid
PubChem CID143930609
Molecular FormulaC33H37F2N5O7S
Molecular Weight685.75 g/mol
Exact Mass685.24
IUPAC Name2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid
SMILESCC(/C=C\N(C)c1ccc(F)cc1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2N2CCOCC2)c(F)c1.CS(=O)(=O)O
InChIInChI=1S/C18H19FN4O2.C14H14FNO2.CH4O3S/c1-20-13-2-3-17(14(19)9-13)25-18-8-12-11-21-22-15(12)10-16(18)23-4-6-24-7-5-23;1-11(12(9-17)10-18)7-8-16(2)14-5-3-13(15)4-6-14;1-5(2,3)4/h2-3,8-11,20H,4-7H2,1H3,(H,21,22);3-10H,1-2H3;1H3,(H,2,3,4)/b;8-7-;
InChIKeyUTJJIKURIUSWKV-HXIBTQJOSA-N
XLogP5.37
TPSA154.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 59159943
(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal
CID 143930582
2-[1-[[(4-fluorocyclohexa-1,5-dien-1-yl)-methylamino]-methylamino]-2-piperidin-1-ylethylidene]propanedial;3-fluoro-N-methyl-4-[[6-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]oxy]aniline
CID 143930555
N-[3-fluoro-4-[[6-[(2R)-2-methyloxocan-4-yl]-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 143930542
N-[3-fluoro-4-[[6-(2-methyloxocan-4-yl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 91171570
4-fluoro-N-methyl-3-morpholin-4-ylaniline
CID 145213441
N-[3-fluoro-4-[[6-(oxan-4-ylamino)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-4,6-dimethyl-2-oxopyridine-3-carboxamide;methanesulfinic acid
CID 143930565
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
N-(1H-indazol-6-yl)morpholine-4-sulfonamide
CID 110706054
(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide
CID 154860521
N-(5-fluoro-2-morpholin-4-ylphenyl)ethanesulfonamide
CID 113092743
N-[6-(4-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 59789685

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid?
The IUPAC name of 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid (CID 143930609) is 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid.
What is the SMILES notation for 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid?
The canonical SMILES for 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid is CC(/C=C\N(C)c1ccc(F)cc1)=C(C=O)C=O.CNc1ccc(Oc2cc3cn[nH]c3cc2N2CCOCC2)c(F)c1.CS(=O)(=O)O.
What is the InChIKey of 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid?
The InChIKey is UTJJIKURIUSWKV-HXIBTQJOSA-N. The full InChI is InChI=1S/C18H19FN4O2.C14H14FNO2.CH4O3S/c1-20-13-2-3-17(14(19)9-13)25-18-8-12-11-21-22-15(12)10-16(18)23-4-6-24-7-5-23;1-11(12(9-17)10-18)7-8-16(2)14-5-3-13(15)4-6-14;1-5(2,3)4/h2-3,8-11,20H,4-7H2,1H3,(H,21,22);3-10H,1-2H3;1H3,(H,2,3,4)/b;8-7-;.
What are the key properties of 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid?
2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid has a molecular weight of 685.75 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(4-fluoro-N-methylanilino)but-3-en-2-ylidene]propanedial;3-fluoro-N-methyl-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]aniline;methanesulfonic acid is sourced from PubChem (CID 143930609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).