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

C21H22FN3O2 — CID 69005640

IUPACmethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=C(F)C(=O)OC)cc1
InChIInChI=1S/C21H22FN3O2/c1-5-18-24-19-13(2)10-14(3)23-20(19)25(18)12-16-8-6-15(7-9-16)11-17(22)21(26)27-4/h6-11H,5,12H2,1-4H3
InChIKeyZTRFZNLTQFKVMP-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.14
Rot. Bonds5

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

methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate (PubChem CID 69005640) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
PubChem CID69005640
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Namemethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=C(F)C(=O)OC)cc1
InChIInChI=1S/C21H22FN3O2/c1-5-18-24-19-13(2)10-14(3)23-20(19)25(18)12-16-8-6-15(7-9-16)11-17(22)21(26)27-4/h6-11H,5,12H2,1-4H3
InChIKeyZTRFZNLTQFKVMP-UHFFFAOYSA-N
XLogP4.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.14
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 methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate?
The IUPAC name of methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate (CID 69005640) is methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate?
The canonical SMILES for methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=C(F)C(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate?
The InChIKey is ZTRFZNLTQFKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-5-18-24-19-13(2)10-14(3)23-20(19)25(18)12-16-8-6-15(7-9-16)11-17(22)21(26)27-4/h6-11H,5,12H2,1-4H3.
What are the key properties of methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate?
methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate has a molecular weight of 367.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 69005640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).