(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid

C29H19F4N3O2 — CID 123518048

IUPAC(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1c(C(=C(c2ccccc2C(F)(F)F)C2CC2)c2ccc(/C=C/C(=O)O)cc2)ccc2n[nH]c(F)c12
InChIInChI=1S/C29H19F4N3O2/c30-28-27-21(15-34)19(12-13-23(27)35-36-28)25(17-8-5-16(6-9-17)7-14-24(37)38)26(18-10-11-18)20-3-1-2-4-22(20)29(31,32)33/h1-9,12-14,18H,10-11H2,(H,35,36)(H,37,38)/b14-7+,26-25?
InChIKeyYWBVCDNJWXVAAQ-MELRFXJQSA-N
MW517.48 g/mol
LogP7.06
Rot. Bonds6

About (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123518048) has the molecular formula C29H19F4N3O2 and a molecular weight of 517.48 g/mol. Its IUPAC name is (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID123518048
Molecular FormulaC29H19F4N3O2
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC Name(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1c(C(=C(c2ccccc2C(F)(F)F)C2CC2)c2ccc(/C=C/C(=O)O)cc2)ccc2n[nH]c(F)c12
InChIInChI=1S/C29H19F4N3O2/c30-28-27-21(15-34)19(12-13-23(27)35-36-28)25(17-8-5-16(6-9-17)7-14-24(37)38)26(18-10-11-18)20-3-1-2-4-22(20)29(31,32)33/h1-9,12-14,18H,10-11H2,(H,35,36)(H,37,38)/b14-7+,26-25?
InChIKeyYWBVCDNJWXVAAQ-MELRFXJQSA-N
XLogP7.06
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-(2-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 123702464
(E)-3-[4-[(E)-2-(4-chloro-2-isocyanophenyl)-1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 123311849
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745165
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747517
(E)-3-[4-[2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 123710559
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 123237494
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-fluoro-4-methylsulfonylphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 78168239
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 66802992
(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
CID 161309359
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-isocyano-5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]prop-2-enoic acid
CID 123230853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 123518048) is (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid is N#Cc1c(C(=C(c2ccccc2C(F)(F)F)C2CC2)c2ccc(/C=C/C(=O)O)cc2)ccc2n[nH]c(F)c12.
What is the InChIKey of (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is YWBVCDNJWXVAAQ-MELRFXJQSA-N. The full InChI is InChI=1S/C29H19F4N3O2/c30-28-27-21(15-34)19(12-13-23(27)35-36-28)25(17-8-5-16(6-9-17)7-14-24(37)38)26(18-10-11-18)20-3-1-2-4-22(20)29(31,32)33/h1-9,12-14,18H,10-11H2,(H,35,36)(H,37,38)/b14-7+,26-25?.
What are the key properties of (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 517.48 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(4-cyano-3-fluoro-2H-indazol-5-yl)-2-cyclopropyl-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).