N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C28H28F3N7O2 — CID 90655291

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 90655291) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 90655291
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ncc2c1
• InChI: InChI=1S/C28H28F3N7O2/c1-17-3-4-18(12-24(17)35-27(40)21-11-20-15-33-36-25(20)32-14-21)26(39)34-22-6-5-19(23(13-22)28(29,30)31)16-38-9-7-37(2)8-10-38/h3-6,11-15H,7-10,16H2,1-2H3,(H,34,39)(H,35,40)(H,32,33,36)
• InChIKey: RPGBOGQFYIGBSZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 90655291) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ncc2c1.

What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is RPGBOGQFYIGBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-17-3-4-18(12-24(17)35-27(40)21-11-20-15-33-36-25(20)32-14-21)26(39)34-22-6-5-19(23(13-22)28(29,30)31)16-38-9-7-37(2)8-10-38/h3-6,11-15H,7-10,16H2,1-2H3,(H,34,39)(H,35,40)(H,32,33,36).

What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 90655291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).