2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid

C19H17F4N3O4 — CID 130384949

IUPAC2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
SMILESCc1cc(C(C)N2Cc3c(ccnc3C(=O)O)C2=O)cnc1OCC(F)(F)C(F)F
InChIInChI=1S/C19H17F4N3O4/c1-9-5-11(6-25-15(9)30-8-19(22,23)18(20)21)10(2)26-7-13-12(16(26)27)3-4-24-14(13)17(28)29/h3-6,10,18H,7-8H2,1-2H3,(H,28,29)
InChIKeyYBFQNYKBBRBFJS-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.48
Rot. Bonds7

About 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid

2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid (PubChem CID 130384949) has the molecular formula C19H17F4N3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
PubChem CID130384949
Molecular FormulaC19H17F4N3O4
Molecular Weight427.35 g/mol
Exact Mass427.12
IUPAC Name2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
SMILESCc1cc(C(C)N2Cc3c(ccnc3C(=O)O)C2=O)cnc1OCC(F)(F)C(F)F
InChIInChI=1S/C19H17F4N3O4/c1-9-5-11(6-25-15(9)30-8-19(22,23)18(20)21)10(2)26-7-13-12(16(26)27)3-4-24-14(13)17(28)29/h3-6,10,18H,7-8H2,1-2H3,(H,28,29)
InChIKeyYBFQNYKBBRBFJS-UHFFFAOYSA-N
XLogP3.48
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid (CID 130384949) is 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid is Cc1cc(C(C)N2Cc3c(ccnc3C(=O)O)C2=O)cnc1OCC(F)(F)C(F)F.
What is the InChIKey of 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
The InChIKey is YBFQNYKBBRBFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4/c1-9-5-11(6-25-15(9)30-8-19(22,23)18(20)21)10(2)26-7-13-12(16(26)27)3-4-24-14(13)17(28)29/h3-6,10,18H,7-8H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid?
2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid has a molecular weight of 427.35 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 130384949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).