3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C26H26FN7O3 — CID 126677673

IUPAC3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C26H26FN7O3/c27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h3-6,10,12,25,36-37H,1-2,7-9,11,14-15H2,(H,29,35)
InChIKeySDBCPIFZZKZRPK-UHFFFAOYSA-N
MW503.54 g/mol
LogP1.54
Rot. Bonds5

About 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126677673) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126677673
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C26H26FN7O3/c27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h3-6,10,12,25,36-37H,1-2,7-9,11,14-15H2,(H,29,35)
InChIKeySDBCPIFZZKZRPK-UHFFFAOYSA-N
XLogP1.54
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126677673) is 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is SDBCPIFZZKZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h3-6,10,12,25,36-37H,1-2,7-9,11,14-15H2,(H,29,35).
What are the key properties of 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 503.54 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[3-hydroxy-3-[hydroxy(pyrrolidin-1-yl)methyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).