ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

C24H27FN4O5 — CID 56650350

IUPACethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C24H27FN4O5/c1-2-33-23(32)15-6-8-18(9-7-15)29-20-13-21(34-11-10-30)26-14-19(20)27-24(29)28-22(31)16-4-3-5-17(25)12-16/h3-5,12-15,18,30H,2,6-11H2,1H3,(H,27,28,31)
InChIKeyMROXWTGOSIAEAI-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.49
Rot. Bonds8

About ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 56650350) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
PubChem CID56650350
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Nameethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C24H27FN4O5/c1-2-33-23(32)15-6-8-18(9-7-15)29-20-13-21(34-11-10-30)26-14-19(20)27-24(29)28-22(31)16-4-3-5-17(25)12-16/h3-5,12-15,18,30H,2,6-11H2,1H3,(H,27,28,31)
InChIKeyMROXWTGOSIAEAI-UHFFFAOYSA-N
XLogP3.49
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 56650350) is ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCO)cc32)CC1.
What is the InChIKey of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is MROXWTGOSIAEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-2-33-23(32)15-6-8-18(9-7-15)29-20-13-21(34-11-10-30)26-14-19(20)27-24(29)28-22(31)16-4-3-5-17(25)12-16/h3-5,12-15,18,30H,2,6-11H2,1H3,(H,27,28,31).
What are the key properties of ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56650350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).