3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

C30H29F3N6O — CID 72943766

About 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 72943766) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 72943766
• Molecular Formula: C30H29F3N6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1nn(Cc2cccc(OC(F)(F)F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)cc12
• InChI: InChI=1S/C30H29F3N6O/c1-19-28(20(2)39(37-19)18-21-4-3-5-25(14-21)40-30(31,32)33)27-17-36-29-26(27)15-23(16-35-29)22-6-8-24(9-7-22)38-12-10-34-11-13-38/h3-9,14-17,34H,10-13,18H2,1-2H3,(H,35,36)
• InChIKey: NLSBAIYHSYOCKZ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 71.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 72943766) is 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(OC(F)(F)F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)cc12.

What is the InChIKey of 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is NLSBAIYHSYOCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-19-28(20(2)39(37-19)18-21-4-3-5-25(14-21)40-30(31,32)33)27-17-36-29-26(27)15-23(16-35-29)22-6-8-24(9-7-22)38-12-10-34-11-13-38/h3-9,14-17,34H,10-13,18H2,1-2H3,(H,35,36).

What are the key properties of 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?

3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 546.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 72943766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).