ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate

C28H27F2N3O2 — CID 67803611

IUPACethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C28H27F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-15H,5-6,16H2,1-4H3
InChIKeyIZKUNFLEBWKCSO-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.93
Rot. Bonds7

About ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate

ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate (PubChem CID 67803611) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate
PubChem CID67803611
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC Nameethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C28H27F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-15H,5-6,16H2,1-4H3
InChIKeyIZKUNFLEBWKCSO-UHFFFAOYSA-N
XLogP5.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate (CID 67803611) is ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate is CCOC(=O)C=C(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is IZKUNFLEBWKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-15H,5-6,16H2,1-4H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate?
ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67803611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).