ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate

C22H20ClFN4O3 — CID 86684740

IUPACethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3nc(-c4ccc(F)c(C#N)c4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C22H20ClFN4O3/c1-2-30-21(29)12-3-6-15(7-4-12)31-22-26-18-10-16(23)19(27-20(18)28-22)13-5-8-17(24)14(9-13)11-25/h5,8-10,12,15H,2-4,6-7H2,1H3,(H,26,27,28)
InChIKeyCCYCYPCNNBZADI-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.79
Rot. Bonds5

About ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate (PubChem CID 86684740) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate
PubChem CID86684740
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Nameethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2nc3nc(-c4ccc(F)c(C#N)c4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C22H20ClFN4O3/c1-2-30-21(29)12-3-6-15(7-4-12)31-22-26-18-10-16(23)19(27-20(18)28-22)13-5-8-17(24)14(9-13)11-25/h5,8-10,12,15H,2-4,6-7H2,1H3,(H,26,27,28)
InChIKeyCCYCYPCNNBZADI-UHFFFAOYSA-N
XLogP4.79
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate (CID 86684740) is ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2nc3nc(-c4ccc(F)c(C#N)c4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate?
The InChIKey is CCYCYPCNNBZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-2-30-21(29)12-3-6-15(7-4-12)31-22-26-18-10-16(23)19(27-20(18)28-22)13-5-8-17(24)14(9-13)11-25/h5,8-10,12,15H,2-4,6-7H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate?
ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-chloro-5-(3-cyano-4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 86684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).