ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate

C23H20F2N4O5 — CID 53327274

IUPACethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIInChI=1S/C23H20F2N4O5/c1-4-34-22(31)23(24,25)19-8-5-14(11-26-19)29-12-17-15(21(29)30)6-7-16(28-17)13-9-18(32-2)20(33-3)27-10-13/h5-11H,4,12H2,1-3H3
InChIKeySRYDFVPDXYREHN-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate

ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate (PubChem CID 53327274) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate
PubChem CID53327274
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Nameethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIInChI=1S/C23H20F2N4O5/c1-4-34-22(31)23(24,25)19-8-5-14(11-26-19)29-12-17-15(21(29)30)6-7-16(28-17)13-9-18(32-2)20(33-3)27-10-13/h5-11H,4,12H2,1-3H3
InChIKeySRYDFVPDXYREHN-UHFFFAOYSA-N
XLogP3.37
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate (CID 53327274) is ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1.
What is the InChIKey of ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate?
The InChIKey is SRYDFVPDXYREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-4-34-22(31)23(24,25)19-8-5-14(11-26-19)29-12-17-15(21(29)30)6-7-16(28-17)13-9-18(32-2)20(33-3)27-10-13/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate?
ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate has a molecular weight of 470.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-pyridinyl]-2,2-difluoroacetate is sourced from PubChem (CID 53327274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).