(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

C27H21ClFN3O2 — CID 66803123

IUPAC(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C27H21ClFN3O2/c28-22-15-30-13-12-20(22)26(17-2-1-3-17)25(18-7-4-16(5-8-18)6-11-24(33)34)19-9-10-23-21(14-19)27(29)32-31-23/h4-15,17H,1-3H2,(H,31,32)(H,33,34)/b11-6+,26-25+
InChIKeyCQTKEQPCOLGBEN-QUMIQINZSA-N
MW473.94 g/mol
LogP6.61
Rot. Bonds6

About (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 66803123) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID66803123
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C27H21ClFN3O2/c28-22-15-30-13-12-20(22)26(17-2-1-3-17)25(18-7-4-16(5-8-18)6-11-24(33)34)19-9-10-23-21(14-19)27(29)32-31-23/h4-15,17H,1-3H2,(H,31,32)(H,33,34)/b11-6+,26-25+
InChIKeyCQTKEQPCOLGBEN-QUMIQINZSA-N
XLogP6.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.61
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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Related Compounds

(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803137
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methyl-2-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
CID 89810770
(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 89811217
(E)-3-[4-[(E)-2-(5-chloro-3-cyano-2-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 89811376
(E)-3-[4-[(E)-2-(3-chloro-5-fluoro-2-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 89811382
(E)-3-[4-[(E)-2-cyclobutyl-2-(3,5-dichloro-2-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 89811393
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-(trifluoromethyl)pyridin-2-yl]ethenyl]phenyl]prop-2-enoic acid
CID 89811424
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793358
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802363
(E)-3-[5-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 66802616
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802802
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-methyl-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 66803123) is (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccncc2Cl)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is CQTKEQPCOLGBEN-QUMIQINZSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c28-22-15-30-13-12-20(22)26(17-2-1-3-17)25(18-7-4-16(5-8-18)6-11-24(33)34)19-9-10-23-21(14-19)27(29)32-31-23/h4-15,17H,1-3H2,(H,31,32)(H,33,34)/b11-6+,26-25+.
What are the key properties of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 473.94 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).