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

C27H21ClFN3O2 — CID 174699318

IUPAC[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/c1ccncc1Cl)C1CCC1)c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C27H21ClFN3O2/c1-2-24(33)34-23-9-4-3-8-19(23)26(17-10-11-22-20(14-17)27(29)32-31-22)25(16-6-5-7-16)18-12-13-30-15-21(18)28/h2-4,8-16H,1,5-7H2,(H,31,32)/b26-25+
InChIKeyYCAYPXNSGMXPIY-OCEACIFDSA-N
MW473.94 g/mol
LogP6.60
Rot. Bonds6

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

[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate (PubChem CID 174699318) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate
PubChem CID174699318
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/c1ccncc1Cl)C1CCC1)c1ccc2n[nH]c(F)c2c1
InChIInChI=1S/C27H21ClFN3O2/c1-2-24(33)34-23-9-4-3-8-19(23)26(17-10-11-22-20(14-17)27(29)32-31-22)25(16-6-5-7-16)18-12-13-30-15-21(18)28/h2-4,8-16H,1,5-7H2,(H,31,32)/b26-25+
InChIKeyYCAYPXNSGMXPIY-OCEACIFDSA-N
XLogP6.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate (CID 174699318) is [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(/c1ccncc1Cl)C1CCC1)c1ccc2n[nH]c(F)c2c1.
What is the InChIKey of [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is YCAYPXNSGMXPIY-OCEACIFDSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-2-24(33)34-23-9-4-3-8-19(23)26(17-10-11-22-20(14-17)27(29)32-31-22)25(16-6-5-7-16)18-12-13-30-15-21(18)28/h2-4,8-16H,1,5-7H2,(H,31,32)/b26-25+.
What are the key properties of [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate?
[2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 473.94 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174699318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).