ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

C68H72F2N8O8 — CID 158851274

IUPACethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2cccnc2)cc1.CCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H37FN4O4.C34H35FN4O4/c2*1-4-43-34(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/h5-8,10-15,17,19,21,29,39H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41);5-8,10-15,17,19,21H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41)
InChIKeyIZMCANKRWZLYHU-UHFFFAOYSA-N
MW1167.37 g/mol
LogP10.55
Rot. Bonds24

About ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (PubChem CID 158851274) has the molecular formula C68H72F2N8O8 and a molecular weight of 1167.37 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
PubChem CID158851274
Molecular FormulaC68H72F2N8O8
Molecular Weight1167.37 g/mol
Exact Mass1166.54
IUPAC Nameethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2cccnc2)cc1.CCOC(=O)c1c(CCc2ccc(F)cc2)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H37FN4O4.C34H35FN4O4/c2*1-4-43-34(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/h5-8,10-15,17,19,21,29,39H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41);5-8,10-15,17,19,21H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41)
InChIKeyIZMCANKRWZLYHU-UHFFFAOYSA-N
XLogP10.55
TPSA247.68 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.37
LogP ≤ 510.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;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

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CID 58440274

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]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (CID 158851274) is ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is CCOC(=O)C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2cccnc2)cc1.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]-1,4-dihydropyridine-3-carboxylate;ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-(2-methylpropyl)-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The InChIKey is IZMCANKRWZLYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4.C34H35FN4O4/c2*1-4-43-34(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/h5-8,10-15,17,19,21,29,39H,4,9,16,18,20H2,1-3H3,(H2,36,40)(H,38,41);5-8,10-15,17,19,21H,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]-1,4-dihydropyridine-3-carboxylate;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]-1,4-dihydropyridine-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 1167.37 g/mol, XLogP of 10.55, 24 rotatable bonds, 5 hydrogen bond donors, and 12 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]-1,4-dihydropyridine-3-carboxylate;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 158851274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).