ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

C33H33FN4O4 — CID 24999910

IUPACethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCCc1nc(CCc2ccc(F)cc2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O
InChIInChI=1S/C33H33FN4O4/c1-3-6-26-29(31(35)39)28(23-11-13-24(14-12-23)32(40)37-20-22-7-5-18-36-19-22)30(33(41)42-4-2)27(38-26)17-10-21-8-15-25(34)16-9-21/h5,7-9,11-16,18-19H,3-4,6,10,17,20H2,1-2H3,(H2,35,39)(H,37,40)
InChIKeyFXEGYTZVJKCWJB-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.23
Rot. Bonds12

About ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (PubChem CID 24999910) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
PubChem CID24999910
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Nameethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCCc1nc(CCc2ccc(F)cc2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O
InChIInChI=1S/C33H33FN4O4/c1-3-6-26-29(31(35)39)28(23-11-13-24(14-12-23)32(40)37-20-22-7-5-18-36-19-22)30(33(41)42-4-2)27(38-26)17-10-21-8-15-25(34)16-9-21/h5,7-9,11-16,18-19H,3-4,6,10,17,20H2,1-2H3,(H2,35,39)(H,37,40)
InChIKeyFXEGYTZVJKCWJB-UHFFFAOYSA-N
XLogP5.23
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (CID 24999910) is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is CCCc1nc(CCc2ccc(F)cc2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O.
What is the InChIKey of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The InChIKey is FXEGYTZVJKCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-3-6-26-29(31(35)39)28(23-11-13-24(14-12-23)32(40)37-20-22-7-5-18-36-19-22)30(33(41)42-4-2)27(38-26)17-10-21-8-15-25(34)16-9-21/h5,7-9,11-16,18-19H,3-4,6,10,17,20H2,1-2H3,(H2,35,39)(H,37,40).
What are the key properties of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 24999910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).