3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid

C26H20F3N3O2 — CID 66802399

IUPAC3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1C(F)(F)F
InChIInChI=1S/C26H20F3N3O2/c1-2-20(21-11-12-30-15-22(21)26(27,28)29)25(18-8-9-23-19(13-18)14-31-32-23)17-6-3-16(4-7-17)5-10-24(33)34/h3-15H,2H2,1H3,(H,31,32)(H,33,34)
InChIKeyXEQCQEUTAWXWFY-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.44
Rot. Bonds6

About 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802399) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802399
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1C(F)(F)F
InChIInChI=1S/C26H20F3N3O2/c1-2-20(21-11-12-30-15-22(21)26(27,28)29)25(18-8-9-23-19(13-18)14-31-32-23)17-6-3-16(4-7-17)5-10-24(33)34/h3-15H,2H2,1H3,(H,31,32)(H,33,34)
InChIKeyXEQCQEUTAWXWFY-UHFFFAOYSA-N
XLogP6.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66802399) is 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1C(F)(F)F.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is XEQCQEUTAWXWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-2-20(21-11-12-30-15-22(21)26(27,28)29)25(18-8-9-23-19(13-18)14-31-32-23)17-6-3-16(4-7-17)5-10-24(33)34/h3-15H,2H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 463.46 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)-4-pyridinyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).