4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C27H22ClF3N6O2 — CID 122442760

IUPAC4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2ccnc2Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cc1
InChIInChI=1S/C27H22ClF3N6O2/c1-16-23-24(28)21(26(38)34-19-7-5-18(6-8-19)27(29,30)31)13-33-25(23)37(35-16)15-22-32-11-12-36(22)14-17-3-9-20(39-2)10-4-17/h3-13H,14-15H2,1-2H3,(H,34,38)
InChIKeyRWZCQHSUJGDRQT-UHFFFAOYSA-N
MW554.96 g/mol
LogP5.97
Rot. Bonds7

About 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442760) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-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]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442760
Molecular FormulaC27H22ClF3N6O2
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2ccnc2Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cc1
InChIInChI=1S/C27H22ClF3N6O2/c1-16-23-24(28)21(26(38)34-19-7-5-18(6-8-19)27(29,30)31)13-33-25(23)37(35-16)15-22-32-11-12-36(22)14-17-3-9-20(39-2)10-4-17/h3-13H,14-15H2,1-2H3,(H,34,38)
InChIKeyRWZCQHSUJGDRQT-UHFFFAOYSA-N
XLogP5.97
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-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]imidazol-2-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]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442760) is 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-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]imidazol-2-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]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2ccnc2Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cc1.
What is the InChIKey of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RWZCQHSUJGDRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c1-16-23-24(28)21(26(38)34-19-7-5-18(6-8-19)27(29,30)31)13-33-25(23)37(35-16)15-22-32-11-12-36(22)14-17-3-9-20(39-2)10-4-17/h3-13H,14-15H2,1-2H3,(H,34,38).
What are the key properties of 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 554.96 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).