tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C26H24FN5O4 — CID 126655380

IUPACtert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(C4CCCO4)n3)c2C1=O
InChIInChI=1S/C26H24FN5O4/c1-26(2,3)36-25(34)31-14-19-23(24(31)33)20(32-10-9-17(30-32)21-8-5-11-35-21)12-18(29-19)22-15(13-28)6-4-7-16(22)27/h4,6-7,9-10,12,21H,5,8,11,14H2,1-3H3
InChIKeyNYWVLIMSMSXNQJ-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126655380) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID126655380
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Nametert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(C4CCCO4)n3)c2C1=O
InChIInChI=1S/C26H24FN5O4/c1-26(2,3)36-25(34)31-14-19-23(24(31)33)20(32-10-9-17(30-32)21-8-5-11-35-21)12-18(29-19)22-15(13-28)6-4-7-16(22)27/h4,6-7,9-10,12,21H,5,8,11,14H2,1-3H3
InChIKeyNYWVLIMSMSXNQJ-UHFFFAOYSA-N
XLogP4.69
TPSA110.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126655380) is tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(C4CCCO4)n3)c2C1=O.
What is the InChIKey of tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is NYWVLIMSMSXNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-26(2,3)36-25(34)31-14-19-23(24(31)33)20(32-10-9-17(30-32)21-8-5-11-35-21)12-18(29-19)22-15(13-28)6-4-7-16(22)27/h4,6-7,9-10,12,21H,5,8,11,14H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126655380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).