ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate

C34H33FN4O4 — CID 136649793

IUPACethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H33FN4O4/c1-4-43-34(42)28-26(16-9-21-7-14-25(35)15-8-21)38-31-29(33(41)39-30(31)20(2)3)27(28)23-10-12-24(13-11-23)32(40)37-19-22-6-5-17-36-18-22/h5-8,10-15,17-18,20,39,41H,4,9,16,19H2,1-3H3,(H,37,40)
InChIKeySVJUVXMIONVGQF-UHFFFAOYSA-N
MW580.66 g/mol
LogP6.48
Rot. Bonds10

About ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 136649793) has the molecular formula C34H33FN4O4 and a molecular weight of 580.66 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID136649793
Molecular FormulaC34H33FN4O4
Molecular Weight580.66 g/mol
Exact Mass580.25
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H33FN4O4/c1-4-43-34(42)28-26(16-9-21-7-14-25(35)15-8-21)38-31-29(33(41)39-30(31)20(2)3)27(28)23-10-12-24(13-11-23)32(40)37-19-22-6-5-17-36-18-22/h5-8,10-15,17-18,20,39,41H,4,9,16,19H2,1-3H3,(H,37,40)
InChIKeySVJUVXMIONVGQF-UHFFFAOYSA-N
XLogP6.48
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 136649793) is ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is SVJUVXMIONVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4/c1-4-43-34(42)28-26(16-9-21-7-14-25(35)15-8-21)38-31-29(33(41)39-30(31)20(2)3)27(28)23-10-12-24(13-11-23)32(40)37-19-22-6-5-17-36-18-22/h5-8,10-15,17-18,20,39,41H,4,9,16,19H2,1-3H3,(H,37,40).
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethyl]-5-hydroxy-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 136649793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).