1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C26H26F3N7O — CID 24798530

IUPAC1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CN3CCCCC3)nc21
InChIInChI=1S/C26H26F3N7O/c1-35-24-22(15-31-35)21(14-20(32-24)16-36-11-3-2-4-12-36)17-5-7-19(8-6-17)33-25(37)34-23-13-18(9-10-30-23)26(27,28)29/h5-10,13-15H,2-4,11-12,16H2,1H3,(H2,30,33,34,37)
InChIKeyMMIXPTITDHNJJE-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.68
Rot. Bonds5

About 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 24798530) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID24798530
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CN3CCCCC3)nc21
InChIInChI=1S/C26H26F3N7O/c1-35-24-22(15-31-35)21(14-20(32-24)16-36-11-3-2-4-12-36)17-5-7-19(8-6-17)33-25(37)34-23-13-18(9-10-30-23)26(27,28)29/h5-10,13-15H,2-4,11-12,16H2,1H3,(H2,30,33,34,37)
InChIKeyMMIXPTITDHNJJE-UHFFFAOYSA-N
XLogP5.68
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea 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 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 24798530) is 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CN3CCCCC3)nc21.
What is the InChIKey of 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is MMIXPTITDHNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-35-24-22(15-31-35)21(14-20(32-24)16-36-11-3-2-4-12-36)17-5-7-19(8-6-17)33-25(37)34-23-13-18(9-10-30-23)26(27,28)29/h5-10,13-15H,2-4,11-12,16H2,1H3,(H2,30,33,34,37).
What are the key properties of 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 509.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-6-(piperidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 24798530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).