[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate

C40H40FN3O5 — CID 46893544

IUPAC[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate
SMILESCOC1C[C@H](OC(=O)c2cccnc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C40H40FN3O5/c1-26(2)37-36(39(45)43-31-14-8-5-9-15-31)35(27-11-6-4-7-12-27)38(28-16-18-30(41)19-17-28)44(37)22-20-32-23-33(24-34(47-3)48-32)49-40(46)29-13-10-21-42-25-29/h4-19,21,25-26,32-34H,20,22-24H2,1-3H3,(H,43,45)/t32-,33-,34?/m1/s1
InChIKeyZFYLYTBCONNVCQ-DOTKWZJKSA-N
MW661.77 g/mol
LogP8.50
Rot. Bonds11

About [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate

[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate (PubChem CID 46893544) has the molecular formula C40H40FN3O5 and a molecular weight of 661.77 g/mol. Its IUPAC name is [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate
PubChem CID46893544
Molecular FormulaC40H40FN3O5
Molecular Weight661.77 g/mol
Exact Mass661.30
IUPAC Name[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate
SMILESCOC1C[C@H](OC(=O)c2cccnc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C40H40FN3O5/c1-26(2)37-36(39(45)43-31-14-8-5-9-15-31)35(27-11-6-4-7-12-27)38(28-16-18-30(41)19-17-28)44(37)22-20-32-23-33(24-34(47-3)48-32)49-40(46)29-13-10-21-42-25-29/h4-19,21,25-26,32-34H,20,22-24H2,1-3H3,(H,43,45)/t32-,33-,34?/m1/s1
InChIKeyZFYLYTBCONNVCQ-DOTKWZJKSA-N
XLogP8.50
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?
The IUPAC name of [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate (CID 46893544) is [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate is COC1C[C@H](OC(=O)c2cccnc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1.
What is the InChIKey of [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?
The InChIKey is ZFYLYTBCONNVCQ-DOTKWZJKSA-N. The full InChI is InChI=1S/C40H40FN3O5/c1-26(2)37-36(39(45)43-31-14-8-5-9-15-31)35(27-11-6-4-7-12-27)38(28-16-18-30(41)19-17-28)44(37)22-20-32-23-33(24-34(47-3)48-32)49-40(46)29-13-10-21-42-25-29/h4-19,21,25-26,32-34H,20,22-24H2,1-3H3,(H,43,45)/t32-,33-,34?/m1/s1.
What are the key properties of [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate?
[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate has a molecular weight of 661.77 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 46893544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).