4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C26H21ClF3N7O2 — CID 122442899

IUPAC4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)nn2)cc1
InChIInChI=1S/C26H21ClF3N7O2/c1-15-22-23(27)21(25(38)32-18-7-5-17(6-8-18)26(28,29)30)11-31-24(22)37(34-15)14-19-13-36(35-33-19)12-16-3-9-20(39-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,32,38)
InChIKeyIAHRWXVGQGWYCM-UHFFFAOYSA-N
MW555.95 g/mol
LogP5.36
Rot. Bonds7

About 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442899) has the molecular formula C26H21ClF3N7O2 and a molecular weight of 555.95 g/mol. Its IUPAC name is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442899
Molecular FormulaC26H21ClF3N7O2
Molecular Weight555.95 g/mol
Exact Mass555.14
IUPAC Name4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)nn2)cc1
InChIInChI=1S/C26H21ClF3N7O2/c1-15-22-23(27)21(25(38)32-18-7-5-17(6-8-18)26(28,29)30)11-31-24(22)37(34-15)14-19-13-36(35-33-19)12-16-3-9-20(39-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,32,38)
InChIKeyIAHRWXVGQGWYCM-UHFFFAOYSA-N
XLogP5.36
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442899) is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2cc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)nn2)cc1.
What is the InChIKey of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is IAHRWXVGQGWYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O2/c1-15-22-23(27)21(25(38)32-18-7-5-17(6-8-18)26(28,29)30)11-31-24(22)37(34-15)14-19-13-36(35-33-19)12-16-3-9-20(39-2)10-4-16/h3-11,13H,12,14H2,1-2H3,(H,32,38).
What are the key properties of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 555.95 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).