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

C22H17F3N8O — CID 67500185

IUPAC3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChIInChI=1S/C22H17F3N8O/c1-12-7-13(20(26)34)3-4-16(12)33-21-18(19(30-33)22(23,24)25)17(5-6-27-21)32-10-15(28-11-32)14-8-29-31(2)9-14/h3-11H,1-2H3,(H2,26,34)
InChIKeyNTDGELCAMOWZPO-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.43
Rot. Bonds4

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

3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500185) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500185
Molecular FormulaC22H17F3N8O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChIInChI=1S/C22H17F3N8O/c1-12-7-13(20(26)34)3-4-16(12)33-21-18(19(30-33)22(23,24)25)17(5-6-27-21)32-10-15(28-11-32)14-8-29-31(2)9-14/h3-11H,1-2H3,(H2,26,34)
InChIKeyNTDGELCAMOWZPO-UHFFFAOYSA-N
XLogP3.43
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500185) is 3-methyl-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-methyl-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-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is Cc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21.
What is the InChIKey of 3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is NTDGELCAMOWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-12-7-13(20(26)34)3-4-16(12)33-21-18(19(30-33)22(23,24)25)17(5-6-27-21)32-10-15(28-11-32)14-8-29-31(2)9-14/h3-11H,1-2H3,(H2,26,34).
What are the key properties of 3-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-methyl-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 466.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 67500185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).