4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

C28H25BrF3N9O — CID 71457180

About 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71457180) has the molecular formula C28H25BrF3N9O and a molecular weight of 640.47 g/mol. Its IUPAC name is 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 71457180
• Molecular Formula: C28H25BrF3N9O
• Molecular Weight: 640.47 g/mol
• Exact Mass: 639.13
• IUPAC Name: 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Br)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H25BrF3N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
• InChIKey: WHTDVCOWKCEOHS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The IUPAC name of 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71457180) is 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The canonical SMILES for 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Br)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The InChIKey is WHTDVCOWKCEOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF3N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37).

What are the key properties of 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 640.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71457180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).