3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C25H22F2N4O2 — CID 71515593

IUPAC3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIInChI=1S/C25H22F2N4O2/c1-2-23(33)30-7-6-21-19(13-30)24(15-5-3-4-14(8-15)12-28)29-31(21)25-18-9-16(26)10-20(27)17(18)11-22(25)32/h3-5,8-10,22,25,32H,2,6-7,11,13H2,1H3/t22-,25-/m1/s1
InChIKeyXCULWQZOADLQPU-RCZVLFRGSA-N
MW448.47 g/mol
LogP3.50
Rot. Bonds3

About 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71515593) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71515593
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIInChI=1S/C25H22F2N4O2/c1-2-23(33)30-7-6-21-19(13-30)24(15-5-3-4-14(8-15)12-28)29-31(21)25-18-9-16(26)10-20(27)17(18)11-22(25)32/h3-5,8-10,22,25,32H,2,6-7,11,13H2,1H3/t22-,25-/m1/s1
InChIKeyXCULWQZOADLQPU-RCZVLFRGSA-N
XLogP3.50
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71515593) is 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1.
What is the InChIKey of 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is XCULWQZOADLQPU-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-2-23(33)30-7-6-21-19(13-30)24(15-5-3-4-14(8-15)12-28)29-31(21)25-18-9-16(26)10-20(27)17(18)11-22(25)32/h3-5,8-10,22,25,32H,2,6-7,11,13H2,1H3/t22-,25-/m1/s1.
What are the key properties of 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 448.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-propanoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).