3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C30H21ClF3N3O2 — CID 123237494

IUPAC3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1c(C(=C(c2ccc(Cl)cc2C(F)(F)F)C2CCC2)c2ccc(C=CC(=O)O)cc2)ccc2nccn12
InChIInChI=1S/C30H21ClF3N3O2/c31-21-9-10-22(24(16-21)30(32,33)34)28(19-2-1-3-19)29(20-7-4-18(5-8-20)6-13-27(38)39)23-11-12-26-36-14-15-37(26)25(23)17-35/h4-16,19H,1-3H2,(H,38,39)
InChIKeyLBVJWHIPKHXWMA-UHFFFAOYSA-N
MW547.96 g/mol
LogP7.74
Rot. Bonds6

About 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123237494) has the molecular formula C30H21ClF3N3O2 and a molecular weight of 547.96 g/mol. Its IUPAC name is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
PubChem CID123237494
Molecular FormulaC30H21ClF3N3O2
Molecular Weight547.96 g/mol
Exact Mass547.13
IUPAC Name3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1c(C(=C(c2ccc(Cl)cc2C(F)(F)F)C2CCC2)c2ccc(C=CC(=O)O)cc2)ccc2nccn12
InChIInChI=1S/C30H21ClF3N3O2/c31-21-9-10-22(24(16-21)30(32,33)34)28(19-2-1-3-19)29(20-7-4-18(5-8-20)6-13-27(38)39)23-11-12-26-36-14-15-37(26)25(23)17-35/h4-16,19H,1-3H2,(H,38,39)
InChIKeyLBVJWHIPKHXWMA-UHFFFAOYSA-N
XLogP7.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 57.74
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is N#Cc1c(C(=C(c2ccc(Cl)cc2C(F)(F)F)C2CCC2)c2ccc(C=CC(=O)O)cc2)ccc2nccn12.
What is the InChIKey of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is LBVJWHIPKHXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N3O2/c31-21-9-10-22(24(16-21)30(32,33)34)28(19-2-1-3-19)29(20-7-4-18(5-8-20)6-13-27(38)39)23-11-12-26-36-14-15-37(26)25(23)17-35/h4-16,19H,1-3H2,(H,38,39).
What are the key properties of 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 547.96 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5-cyanoimidazo[1,2-a]pyridin-6-yl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123237494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).