(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid

C32H32FN3O3 — CID 66802538

IUPAC(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCN(C)CC2)c1
InChIInChI=1S/C32H32FN3O3/c1-3-26(23-5-4-6-25(19-23)39-24-15-17-36(2)18-16-24)31(22-10-7-21(8-11-22)9-14-30(37)38)27-12-13-29-28(32(27)33)20-34-35-29/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,34,35)(H,37,38)/b14-9+,31-26+
InChIKeyQGMXIFYAGIENNO-OAGZRNLQSA-N
MW525.62 g/mol
LogP6.64
Rot. Bonds8

About (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802538) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802538
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Name(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCN(C)CC2)c1
InChIInChI=1S/C32H32FN3O3/c1-3-26(23-5-4-6-25(19-23)39-24-15-17-36(2)18-16-24)31(22-10-7-21(8-11-22)9-14-30(37)38)27-12-13-29-28(32(27)33)20-34-35-29/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,34,35)(H,37,38)/b14-9+,31-26+
InChIKeyQGMXIFYAGIENNO-OAGZRNLQSA-N
XLogP6.64
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046174
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046817
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 132046819
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 155566802
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
(E)-3-[4-[(E)-1-(4-methoxy-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 89820014
US9714221, Example 215
CID 130232401
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046902
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid
CID 155541236
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-5-yl)phenoxy]propan-2-ol
CID 90335157

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66802538) is (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCN(C)CC2)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is QGMXIFYAGIENNO-OAGZRNLQSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-3-26(23-5-4-6-25(19-23)39-24-15-17-36(2)18-16-24)31(22-10-7-21(8-11-22)9-14-30(37)38)27-12-13-29-28(32(27)33)20-34-35-29/h4-14,19-20,24H,3,15-18H2,1-2H3,(H,34,35)(H,37,38)/b14-9+,31-26+.
What are the key properties of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 525.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).