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

C27H19F3N8O — CID 67500563

IUPAC4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide
SMILESCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3-c3ccccc3)cn2)cn1
InChIInChI=1S/C27H19F3N8O/c1-36-13-18(12-34-36)20-14-37(15-33-20)22-9-10-32-26-23(22)24(27(28,29)30)35-38(26)21-8-7-17(25(31)39)11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H2,31,39)
InChIKeyYLEGNJRKKIHAGZ-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.79
Rot. Bonds5

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

4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide (PubChem CID 67500563) has the molecular formula C27H19F3N8O and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide.

Molecular Properties

Compound Name4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide
PubChem CID67500563
Molecular FormulaC27H19F3N8O
Molecular Weight528.50 g/mol
Exact Mass528.16
IUPAC Name4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide
SMILESCn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3-c3ccccc3)cn2)cn1
InChIInChI=1S/C27H19F3N8O/c1-36-13-18(12-34-36)20-14-37(15-33-20)22-9-10-32-26-23(22)24(27(28,29)30)35-38(26)21-8-7-17(25(31)39)11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H2,31,39)
InChIKeyYLEGNJRKKIHAGZ-UHFFFAOYSA-N
XLogP4.79
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide?
The IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide (CID 67500563) is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide.
What is the SMILES notation for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide?
The canonical SMILES for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide is Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3-c3ccccc3)cn2)cn1.
What is the InChIKey of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide?
The InChIKey is YLEGNJRKKIHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O/c1-36-13-18(12-34-36)20-14-37(15-33-20)22-9-10-32-26-23(22)24(27(28,29)30)35-38(26)21-8-7-17(25(31)39)11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H2,31,39).
What are the key properties of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide?
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide has a molecular weight of 528.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-3-phenylbenzamide is sourced from PubChem (CID 67500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).