3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C22H18F3N9O — CID 67500723

IUPAC3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1
InChIInChI=1S/C22H18F3N9O/c1-2-33-9-13(8-30-33)15-10-32(11-29-15)17-5-6-28-21-18(17)19(22(23,24)25)31-34(21)16-4-3-12(20(27)35)7-14(16)26/h3-11H,2,26H2,1H3,(H2,27,35)
InChIKeyPGIRCUPLINLWKU-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.19
Rot. Bonds5

About 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500723) has the molecular formula C22H18F3N9O and a molecular weight of 481.44 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500723
Molecular FormulaC22H18F3N9O
Molecular Weight481.44 g/mol
Exact Mass481.16
IUPAC Name3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1
InChIInChI=1S/C22H18F3N9O/c1-2-33-9-13(8-30-33)15-10-32(11-29-15)17-5-6-28-21-18(17)19(22(23,24)25)31-34(21)16-4-3-12(20(27)35)7-14(16)26/h3-11H,2,26H2,1H3,(H2,27,35)
InChIKeyPGIRCUPLINLWKU-UHFFFAOYSA-N
XLogP3.19
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500723) is 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is CCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1.
What is the InChIKey of 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is PGIRCUPLINLWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N9O/c1-2-33-9-13(8-30-33)15-10-32(11-29-15)17-5-6-28-21-18(17)19(22(23,24)25)31-34(21)16-4-3-12(20(27)35)7-14(16)26/h3-11H,2,26H2,1H3,(H2,27,35).
What are the key properties of 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 481.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).