3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile

C24H14F3N5 — CID 67500172

IUPAC3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1nc(C(F)(F)F)c2c(-c3cnc4ccccc4c3)ccnc21
InChIInChI=1S/C24H14F3N5/c1-14-10-15(12-28)6-7-20(14)32-23-21(22(31-32)24(25,26)27)18(8-9-29-23)17-11-16-4-2-3-5-19(16)30-13-17/h2-11,13H,1H3
InChIKeyODLZACNWVVOMFF-UHFFFAOYSA-N
MW429.41 g/mol
LogP5.83
Rot. Bonds2

About 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile

3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile (PubChem CID 67500172) has the molecular formula C24H14F3N5 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile
PubChem CID67500172
Molecular FormulaC24H14F3N5
Molecular Weight429.41 g/mol
Exact Mass429.12
IUPAC Name3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1nc(C(F)(F)F)c2c(-c3cnc4ccccc4c3)ccnc21
InChIInChI=1S/C24H14F3N5/c1-14-10-15(12-28)6-7-20(14)32-23-21(22(31-32)24(25,26)27)18(8-9-29-23)17-11-16-4-2-3-5-19(16)30-13-17/h2-11,13H,1H3
InChIKeyODLZACNWVVOMFF-UHFFFAOYSA-N
XLogP5.83
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60182388
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CID 25195294
CID 25195294
CID 60182389
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CID 24905152
CID 24905152
CID 127045762
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CID 5329461
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CID 6539434
CID 6539434

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile (CID 67500172) is 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile is Cc1cc(C#N)ccc1-n1nc(C(F)(F)F)c2c(-c3cnc4ccccc4c3)ccnc21.
What is the InChIKey of 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile?
The InChIKey is ODLZACNWVVOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N5/c1-14-10-15(12-28)6-7-20(14)32-23-21(22(31-32)24(25,26)27)18(8-9-29-23)17-11-16-4-2-3-5-19(16)30-13-17/h2-11,13H,1H3.
What are the key properties of 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile?
3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile has a molecular weight of 429.41 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-quinolin-3-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 67500172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).