tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C29H29FN6O6 — CID 126655577

IUPACtert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC5(C4)OCC(O)CO5)n3)c2C1=O
InChIInChI=1S/C29H29FN6O6/c1-28(2,3)42-27(39)35-13-21-25(26(35)38)22(11-20(32-21)24-17(12-31)5-4-6-19(24)30)36-9-7-23(33-36)34-10-8-29(16-34)40-14-18(37)15-41-29/h4-7,9,11,18,37H,8,10,13-16H2,1-3H3
InChIKeyRAXMTLYWOHZUIC-UHFFFAOYSA-N
MW576.59 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126655577) has the molecular formula C29H29FN6O6 and a molecular weight of 576.59 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID126655577
Molecular FormulaC29H29FN6O6
Molecular Weight576.59 g/mol
Exact Mass576.21
IUPAC Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC5(C4)OCC(O)CO5)n3)c2C1=O
InChIInChI=1S/C29H29FN6O6/c1-28(2,3)42-27(39)35-13-21-25(26(35)38)22(11-20(32-21)24-17(12-31)5-4-6-19(24)30)36-9-7-23(33-36)34-10-8-29(16-34)40-14-18(37)15-41-29/h4-7,9,11,18,37H,8,10,13-16H2,1-3H3
InChIKeyRAXMTLYWOHZUIC-UHFFFAOYSA-N
XLogP3.15
TPSA143.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126655577) is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC5(C4)OCC(O)CO5)n3)c2C1=O.
What is the InChIKey of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is RAXMTLYWOHZUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O6/c1-28(2,3)42-27(39)35-13-21-25(26(35)38)22(11-20(32-21)24-17(12-31)5-4-6-19(24)30)36-9-7-23(33-36)34-10-8-29(16-34)40-14-18(37)15-41-29/h4-7,9,11,18,37H,8,10,13-16H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 576.59 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126655577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).