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

C26H25FN4O2 — CID 144552575

IUPAC3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2CC2c3cc(F)cc(C)c3C[C@H]2O)C1
InChIInChI=1S/C26H25FN4O2/c1-15-8-19(27)10-21-20(15)11-25(33)22(21)14-31-24-6-7-30(16(2)32)13-23(24)26(29-31)18-5-3-4-17(9-18)12-28/h3-5,8-10,22,25,33H,6-7,11,13-14H2,1-2H3/t22?,25-/m1/s1
InChIKeySIBVHDSEBUUGAH-NRWPOFLRSA-N
MW444.51 g/mol
LogP3.47
Rot. Bonds3

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

3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 144552575) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID144552575
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2CC2c3cc(F)cc(C)c3C[C@H]2O)C1
InChIInChI=1S/C26H25FN4O2/c1-15-8-19(27)10-21-20(15)11-25(33)22(21)14-31-24-6-7-30(16(2)32)13-23(24)26(29-31)18-5-3-4-17(9-18)12-28/h3-5,8-10,22,25,33H,6-7,11,13-14H2,1-2H3/t22?,25-/m1/s1
InChIKeySIBVHDSEBUUGAH-NRWPOFLRSA-N
XLogP3.47
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-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-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 144552575) is 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2CC2c3cc(F)cc(C)c3C[C@H]2O)C1.
What is the InChIKey of 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is SIBVHDSEBUUGAH-NRWPOFLRSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-15-8-19(27)10-21-20(15)11-25(33)22(21)14-31-24-6-7-30(16(2)32)13-23(24)26(29-31)18-5-3-4-17(9-18)12-28/h3-5,8-10,22,25,33H,6-7,11,13-14H2,1-2H3/t22?,25-/m1/s1.
What are the key properties of 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 444.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-1-[[(2R)-6-fluoro-2-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 144552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).