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

C27H23ClF3N7O2 — CID 122442843

IUPAC4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)c2C)cc1
InChIInChI=1S/C27H23ClF3N7O2/c1-15-23-24(28)21(26(39)33-19-8-6-18(7-9-19)27(29,30)31)12-32-25(23)38(35-15)14-22-16(2)37(36-34-22)13-17-4-10-20(40-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,33,39)
InChIKeyHCZCBOCQSKCHHA-UHFFFAOYSA-N
MW569.98 g/mol
LogP5.67
Rot. Bonds7

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

4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442843) has the molecular formula C27H23ClF3N7O2 and a molecular weight of 569.98 g/mol. Its IUPAC name is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-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]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442843
Molecular FormulaC27H23ClF3N7O2
Molecular Weight569.98 g/mol
Exact Mass569.16
IUPAC Name4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)c2C)cc1
InChIInChI=1S/C27H23ClF3N7O2/c1-15-23-24(28)21(26(39)33-19-8-6-18(7-9-19)27(29,30)31)12-32-25(23)38(35-15)14-22-16(2)37(36-34-22)13-17-4-10-20(40-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,33,39)
InChIKeyHCZCBOCQSKCHHA-UHFFFAOYSA-N
XLogP5.67
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide 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-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-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]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442843) is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-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]-5-methyltriazol-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]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(C(F)(F)F)cc5)cnc43)c2C)cc1.
What is the InChIKey of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HCZCBOCQSKCHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O2/c1-15-23-24(28)21(26(39)33-19-8-6-18(7-9-19)27(29,30)31)12-32-25(23)38(35-15)14-22-16(2)37(36-34-22)13-17-4-10-20(40-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,33,39).
What are the key properties of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 569.98 g/mol, XLogP of 5.67, 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]-5-methyltriazol-4-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).