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

C28H27F3N6O2 — CID 90655293

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

N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 90655293) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 90655293
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H27F3N6O2/c1-36-9-11-37(12-10-36)17-20-5-6-23(15-24(20)28(29,30)31)35-26(38)19-3-2-4-22(14-19)34-27(39)21-13-18-7-8-32-25(18)33-16-21/h2-8,13-16H,9-12,17H2,1H3,(H,32,33)(H,34,39)(H,35,38)
• InChIKey: JQWHOTXNAZAESI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 90655293) is N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

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

The canonical SMILES for N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is JQWHOTXNAZAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-36-9-11-37(12-10-36)17-20-5-6-23(15-24(20)28(29,30)31)35-26(38)19-3-2-4-22(14-19)34-27(39)21-13-18-7-8-32-25(18)33-16-21/h2-8,13-16H,9-12,17H2,1H3,(H,32,33)(H,34,39)(H,35,38).

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

N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 90655293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).