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

C28H27F3N6O2 — CID 25117666

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

N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 25117666) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 25117666
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C28H27F3N6O2/c1-17-2-3-18(14-24(17)36-27(39)22-7-9-34-25-21(22)6-8-33-25)26(38)35-20-5-4-19(23(15-20)28(29,30)31)16-37-12-10-32-11-13-37/h2-9,14-15,32H,10-13,16H2,1H3,(H,33,34)(H,35,38)(H,36,39)
• InChIKey: SIOVWOHWSHMSDI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• 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	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 25117666) is N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

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

The canonical SMILES for N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccnc2[nH]ccc12.

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

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

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

N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 25117666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).