N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide

C29H33F3N6O3 — CID 118226985

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide (PubChem CID 118226985) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide
• PubChem CID: 118226985
• Molecular Formula: C29H33F3N6O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)c3ccn(CC(F)(F)F)c3c2C)c(=O)[nH]1
• InChI: InChI=1S/C29H33F3N6O3/c1-18-12-19(2)35-28(40)25(18)15-33-27(39)23-13-24(22-4-5-37(17-29(30,31)32)26(22)20(23)3)21-14-34-38(16-21)7-6-36-8-10-41-11-9-36/h4-5,12-14,16H,6-11,15,17H2,1-3H3,(H,33,39)(H,35,40)
• InChIKey: MBKSIHVBWYMQPP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide (CID 118226985) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CCN4CCOCC4)c3)c3ccn(CC(F)(F)F)c3c2C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide?

The InChIKey is MBKSIHVBWYMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-18-12-19(2)35-28(40)25(18)15-33-27(39)23-13-24(22-4-5-37(17-29(30,31)32)26(22)20(23)3)21-14-34-38(16-21)7-6-36-8-10-41-11-9-36/h4-5,12-14,16H,6-11,15,17H2,1-3H3,(H,33,39)(H,35,40).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)indole-6-carboxamide is sourced from PubChem (CID 118226985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).