4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C25H17F3N10O — CID 71455407

IUPAC4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C25H17F3N10O/c1-14-2-3-15(5-22(14)37-11-21(34-36-37)16-4-17-10-31-35-23(17)30-9-16)24(39)33-19-6-18(25(26,27)28)7-20(8-19)38-13-29-12-32-38/h2-13H,1H3,(H,33,39)(H,30,31,35)
InChIKeyGOEIHELWQGXKOI-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.37
Rot. Bonds5

About 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 71455407) has the molecular formula C25H17F3N10O and a molecular weight of 530.47 g/mol. Its IUPAC name is 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID71455407
Molecular FormulaC25H17F3N10O
Molecular Weight530.47 g/mol
Exact Mass530.15
IUPAC Name4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C25H17F3N10O/c1-14-2-3-15(5-22(14)37-11-21(34-36-37)16-4-17-10-31-35-23(17)30-9-16)24(39)33-19-6-18(25(26,27)28)7-20(8-19)38-13-29-12-32-38/h2-13H,1H3,(H,33,39)(H,30,31,35)
InChIKeyGOEIHELWQGXKOI-UHFFFAOYSA-N
XLogP4.37
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 71455407) is 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1.
What is the InChIKey of 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GOEIHELWQGXKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N10O/c1-14-2-3-15(5-22(14)37-11-21(34-36-37)16-4-17-10-31-35-23(17)30-9-16)24(39)33-19-6-18(25(26,27)28)7-20(8-19)38-13-29-12-32-38/h2-13H,1H3,(H,33,39)(H,30,31,35).
What are the key properties of 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 530.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).