4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H19BrF3N5O3 — CID 118623517

IUPAC4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(Br)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C27H19BrF3N5O3/c1-38-19-6-2-16(3-7-19)15-36-25-23(24(28)35-36)21(11-13-33-25)39-20-8-4-17(5-9-20)26(37)34-22-14-18(10-12-32-22)27(29,30)31/h2-14H,15H2,1H3,(H,32,34,37)
InChIKeyPDMXVTIXOXJFQM-UHFFFAOYSA-N
MW598.38 g/mol
LogP6.71
Rot. Bonds7

About 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623517) has the molecular formula C27H19BrF3N5O3 and a molecular weight of 598.38 g/mol. Its IUPAC name is 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623517
Molecular FormulaC27H19BrF3N5O3
Molecular Weight598.38 g/mol
Exact Mass597.06
IUPAC Name4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(Br)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C27H19BrF3N5O3/c1-38-19-6-2-16(3-7-19)15-36-25-23(24(28)35-36)21(11-13-33-25)39-20-8-4-17(5-9-20)26(37)34-22-14-18(10-12-32-22)27(29,30)31/h2-14H,15H2,1H3,(H,32,34,37)
InChIKeyPDMXVTIXOXJFQM-UHFFFAOYSA-N
XLogP6.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.38
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623517) is 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(Br)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PDMXVTIXOXJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3N5O3/c1-38-19-6-2-16(3-7-19)15-36-25-23(24(28)35-36)21(11-13-33-25)39-20-8-4-17(5-9-20)26(37)34-22-14-18(10-12-32-22)27(29,30)31/h2-14H,15H2,1H3,(H,32,34,37).
What are the key properties of 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 598.38 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).