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

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

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Related Compounds

Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 44275505
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 71506023
2-Methoxyethyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 118737332
Propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 118737373
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
CID 127028206
5,10-Dioxo-5,10-dihydro-6-[2-(trifluoroacetylamino)phenyl]pyrido[3,2-g]quinoline-3-carboxylic acid ethyl ester
CID 11102727
Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
Propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 118737331

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).