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

C25H22F2N4O2 — CID 71515783

IUPAC3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2cccc(C#N)c2)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H22F2N4O2/c1-14(32)30-7-6-22-20(13-30)24(16-5-3-4-15(8-16)12-28)29-31(22)25-19-9-17(26)10-21(27)18(19)11-23(25)33-2/h3-5,8-10,23,25H,6-7,11,13H2,1-2H3/t23-,25-/m1/s1
InChIKeyYMASDYATWHIVGD-ILBGXUMGSA-N
MW448.47 g/mol
LogP3.77
Rot. Bonds3

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

3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71515783) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71515783
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESCO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2cccc(C#N)c2)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H22F2N4O2/c1-14(32)30-7-6-22-20(13-30)24(16-5-3-4-15(8-16)12-28)29-31(22)25-19-9-17(26)10-21(27)18(19)11-23(25)33-2/h3-5,8-10,23,25H,6-7,11,13H2,1-2H3/t23-,25-/m1/s1
InChIKeyYMASDYATWHIVGD-ILBGXUMGSA-N
XLogP3.77
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71515783) is 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2cccc(C#N)c2)c2c1CCN(C(C)=O)C2.
What is the InChIKey of 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is YMASDYATWHIVGD-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-14(32)30-7-6-22-20(13-30)24(16-5-3-4-15(8-16)12-28)29-31(22)25-19-9-17(26)10-21(27)18(19)11-23(25)33-2/h3-5,8-10,23,25H,6-7,11,13H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 448.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-1-[(1R,2R)-4,6-difluoro-2-methoxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71515783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).