2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C23H19FN6O3 — CID 126642316

IUPAC2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCCO4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C23H19FN6O3/c24-15-3-1-2-14(11-25)20(15)16-10-18(21-17(27-16)12-26-22(21)31)30-6-4-19(28-30)29-7-5-23(13-29)32-8-9-33-23/h1-4,6,10H,5,7-9,12-13H2,(H,26,31)
InChIKeyRNMYPPKMCCBMOT-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.14
Rot. Bonds3

About 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642316) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642316
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCCO4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C23H19FN6O3/c24-15-3-1-2-14(11-25)20(15)16-10-18(21-17(27-16)12-26-22(21)31)30-6-4-19(28-30)29-7-5-23(13-29)32-8-9-33-23/h1-4,6,10H,5,7-9,12-13H2,(H,26,31)
InChIKeyRNMYPPKMCCBMOT-UHFFFAOYSA-N
XLogP2.14
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642316) is 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCCO4)n2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is RNMYPPKMCCBMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c24-15-3-1-2-14(11-25)20(15)16-10-18(21-17(27-16)12-26-22(21)31)30-6-4-19(28-30)29-7-5-23(13-29)32-8-9-33-23/h1-4,6,10H,5,7-9,12-13H2,(H,26,31).
What are the key properties of 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 446.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).