4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C29H31F3N6O2 — CID 177353549

About 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353549) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177353549
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(OC(F)(F)F)c5)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C29H31F3N6O2/c1-36(2)28(39)20-6-4-18(5-7-20)19-9-12-38(13-10-19)17-22-15-24-23(8-11-34-27(24)37(22)3)21-14-25(26(33)35-16-21)40-29(30,31)32/h4-8,11,14-16,19H,9-10,12-13,17H2,1-3H3,(H2,33,35)
• InChIKey: ISRYXGQTFMUPJC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353549) is 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(OC(F)(F)F)c5)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is ISRYXGQTFMUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-36(2)28(39)20-6-4-18(5-7-20)19-9-12-38(13-10-19)17-22-15-24-23(8-11-34-27(24)37(22)3)21-14-25(26(33)35-16-21)40-29(30,31)32/h4-8,11,14-16,19H,9-10,12-13,17H2,1-3H3,(H2,33,35).

What are the key properties of 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 552.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).