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

C34H35FN4O4 — CID 24999908

IUPACethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H35FN4O4/c1-4-43-34(42)31-27(16-9-22-7-14-26(35)15-8-22)39-28(18-21(2)3)30(32(36)40)29(31)24-10-12-25(13-11-24)33(41)38-20-23-6-5-17-37-19-23/h5-8,10-15,17,19,21H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41)
InChIKeyYBYFZXUYGNXQDS-UHFFFAOYSA-N
MW582.68 g/mol
LogP5.47
Rot. Bonds12

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

ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (PubChem CID 24999908) has the molecular formula C34H35FN4O4 and a molecular weight of 582.68 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
PubChem CID24999908
Molecular FormulaC34H35FN4O4
Molecular Weight582.68 g/mol
Exact Mass582.26
IUPAC Nameethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H35FN4O4/c1-4-43-34(42)31-27(16-9-22-7-14-26(35)15-8-22)39-28(18-21(2)3)30(32(36)40)29(31)24-10-12-25(13-11-24)33(41)38-20-23-6-5-17-37-19-23/h5-8,10-15,17,19,21H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41)
InChIKeyYBYFZXUYGNXQDS-UHFFFAOYSA-N
XLogP5.47
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.47
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-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (CID 24999908) is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The InChIKey is YBYFZXUYGNXQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O4/c1-4-43-34(42)31-27(16-9-22-7-14-26(35)15-8-22)39-28(18-21(2)3)30(32(36)40)29(31)24-10-12-25(13-11-24)33(41)38-20-23-6-5-17-37-19-23/h5-8,10-15,17,19,21H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41).
What are the key properties of ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 5.47, 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-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 24999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).