3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

C24H21N9O — CID 67500653

IUPAC3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2C#N)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C24H21N9O/c1-14(2)22-21-20(32-12-18(28-13-32)17-10-29-31(3)11-17)6-7-27-24(21)33(30-22)19-5-4-15(23(26)34)8-16(19)9-25/h4-8,10-14H,1-3H3,(H2,26,34)
InChIKeyRBEZLYCABHZANR-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.10
Rot. Bonds5

About 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500653) has the molecular formula C24H21N9O and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500653
Molecular FormulaC24H21N9O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2C#N)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C24H21N9O/c1-14(2)22-21-20(32-12-18(28-13-32)17-10-29-31(3)11-17)6-7-27-24(21)33(30-22)19-5-4-15(23(26)34)8-16(19)9-25/h4-8,10-14H,1-3H3,(H2,26,34)
InChIKeyRBEZLYCABHZANR-UHFFFAOYSA-N
XLogP3.10
TPSA133.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500653) is 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)cc2C#N)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12.
What is the InChIKey of 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is RBEZLYCABHZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O/c1-14(2)22-21-20(32-12-18(28-13-32)17-10-29-31(3)11-17)6-7-27-24(21)33(30-22)19-5-4-15(23(26)34)8-16(19)9-25/h4-8,10-14H,1-3H3,(H2,26,34).
What are the key properties of 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).