4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide

C29H29F3N6O2 — CID 177354150

About 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide

4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide (PubChem CID 177354150) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide
• PubChem CID: 177354150
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide
• SMILES: CN(C)C(=O)c1ccc(C2=CCN(Cc3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N6O2/c1-36(2)28(39)19-4-6-23(25(14-19)40-29(30,31)32)18-9-12-38(13-10-18)17-21-15-24-22(8-11-34-27(24)37(21)3)20-5-7-26(33)35-16-20/h4-9,11,14-16H,10,12-13,17H2,1-3H3,(H2,33,35)
• InChIKey: XNKOPBDCLSNBBZ-UHFFFAOYSA-N
• XLogP: 5.11
• 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	550.59
LogP ≤ 5	5.11
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-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide?

The IUPAC name of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide (CID 177354150) is 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide?

The canonical SMILES for 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide is CN(C)C(=O)c1ccc(C2=CCN(Cc3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)c(OC(F)(F)F)c1.

What is the InChIKey of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide?

The InChIKey is XNKOPBDCLSNBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-36(2)28(39)19-4-6-23(25(14-19)40-29(30,31)32)18-9-12-38(13-10-18)17-21-15-24-22(8-11-34-27(24)37(21)3)20-5-7-26(33)35-16-20/h4-9,11,14-16H,10,12-13,17H2,1-3H3,(H2,33,35).

What are the key properties of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide?

4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide has a molecular weight of 550.59 g/mol, XLogP of 5.11, 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-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 177354150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).