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

C21H16F3N9O — CID 67500898

IUPAC3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1
InChIInChI=1S/C21H16F3N9O/c1-31-8-12(7-29-31)14-9-32(10-28-14)16-4-5-27-20-17(16)18(21(22,23)24)30-33(20)15-3-2-11(19(26)34)6-13(15)25/h2-10H,25H2,1H3,(H2,26,34)
InChIKeyMWWORIMMJKNPFS-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.71
Rot. Bonds4

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

3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500898) has the molecular formula C21H16F3N9O and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500898
Molecular FormulaC21H16F3N9O
Molecular Weight467.42 g/mol
Exact Mass467.14
IUPAC Name3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1
InChIInChI=1S/C21H16F3N9O/c1-31-8-12(7-29-31)14-9-32(10-28-14)16-4-5-27-20-17(16)18(21(22,23)24)30-33(20)15-3-2-11(19(26)34)6-13(15)25/h2-10H,25H2,1H3,(H2,26,34)
InChIKeyMWWORIMMJKNPFS-UHFFFAOYSA-N
XLogP2.71
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.71
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-methylpyrazol-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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500898) is 3-amino-4-[4-[4-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is Cn1cc(-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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is MWWORIMMJKNPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N9O/c1-31-8-12(7-29-31)14-9-32(10-28-14)16-4-5-27-20-17(16)18(21(22,23)24)30-33(20)15-3-2-11(19(26)34)6-13(15)25/h2-10H,25H2,1H3,(H2,26,34).
What are the key properties of 3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-amino-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 467.42 g/mol, XLogP of 2.71, 4 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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).