2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile

C24H21FN4O2 — CID 91810383

IUPAC2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
SMILESCc1c(CCN2CCc3c(cnn3-c3ccc(C#N)c(F)c3)C2)ccc2c1COC2=O
InChIInChI=1S/C24H21FN4O2/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-8-28-9-7-23-18(13-28)12-27-29(23)19-4-2-17(11-26)22(25)10-19/h2-5,10,12H,6-9,13-14H2,1H3
InChIKeyOYKGSKQNZQXIRF-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.46
Rot. Bonds4

About 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile

2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile (PubChem CID 91810383) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
PubChem CID91810383
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
SMILESCc1c(CCN2CCc3c(cnn3-c3ccc(C#N)c(F)c3)C2)ccc2c1COC2=O
InChIInChI=1S/C24H21FN4O2/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-8-28-9-7-23-18(13-28)12-27-29(23)19-4-2-17(11-26)22(25)10-19/h2-5,10,12H,6-9,13-14H2,1H3
InChIKeyOYKGSKQNZQXIRF-UHFFFAOYSA-N
XLogP3.46
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile (CID 91810383) is 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile is Cc1c(CCN2CCc3c(cnn3-c3ccc(C#N)c(F)c3)C2)ccc2c1COC2=O.
What is the InChIKey of 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?
The InChIKey is OYKGSKQNZQXIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-15-16(3-5-20-21(15)14-31-24(20)30)6-8-28-9-7-23-18(13-28)12-27-29(23)19-4-2-17(11-26)22(25)10-19/h2-5,10,12H,6-9,13-14H2,1H3.
What are the key properties of 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile?
2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 91810383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).