3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C25H21FN6O2S — CID 166695227

IUPAC3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CSCO4)C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C25H21FN6O2S/c26-17-3-1-2-15(9-27)22(17)18-8-19(23-20(30-18)11-29-24(23)33)31-21-5-4-16(10-28-21)32-7-6-25(12-32)13-35-14-34-25/h1-5,8,10H,6-7,11-14H2,(H,29,33)(H,28,30,31)/t25-/m1/s1
InChIKeyXGNIDICJPYLJQO-RUZDIDTESA-N
MW488.55 g/mol
LogP3.81
Rot. Bonds4

About 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 166695227) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID166695227
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CSCO4)C3)cn2)c2c(n1)CNC2=O
InChIInChI=1S/C25H21FN6O2S/c26-17-3-1-2-15(9-27)22(17)18-8-19(23-20(30-18)11-29-24(23)33)31-21-5-4-16(10-28-21)32-7-6-25(12-32)13-35-14-34-25/h1-5,8,10H,6-7,11-14H2,(H,29,33)(H,28,30,31)/t25-/m1/s1
InChIKeyXGNIDICJPYLJQO-RUZDIDTESA-N
XLogP3.81
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 166695227) is 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CC[C@]4(CSCO4)C3)cn2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is XGNIDICJPYLJQO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21FN6O2S/c26-17-3-1-2-15(9-27)22(17)18-8-19(23-20(30-18)11-29-24(23)33)31-21-5-4-16(10-28-21)32-7-6-25(12-32)13-35-14-34-25/h1-5,8,10H,6-7,11-14H2,(H,29,33)(H,28,30,31)/t25-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 488.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[5-[(5R)-1-oxa-3-thia-7-azaspiro[4.4]nonan-7-yl]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 166695227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).