2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

C33H32F3N7O — CID 119098927

About 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119098927) has the molecular formula C33H32F3N7O and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
• PubChem CID: 119098927
• Molecular Formula: C33H32F3N7O
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.26
• IUPAC Name: 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc5ccn(C)c5c4)CC3)nc2)c1
• InChI: InChI=1S/C33H32F3N7O/c1-21-15-27(40-31(16-21)41-30-19-25(7-11-37-30)33(34,35)36)24-5-6-29(38-20-24)39-26-9-13-43(14-10-26)32(44)18-22-3-4-23-8-12-42(2)28(23)17-22/h3-8,11-12,15-17,19-20,26H,9-10,13-14,18H2,1-2H3,(H,38,39)(H,37,40,41)
• InChIKey: ZHNOOURVYUGQCS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.75
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 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119098927) is 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc5ccn(C)c5c4)CC3)nc2)c1.

What is the InChIKey of 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?

The InChIKey is ZHNOOURVYUGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O/c1-21-15-27(40-31(16-21)41-30-19-25(7-11-37-30)33(34,35)36)24-5-6-29(38-20-24)39-26-9-13-43(14-10-26)32(44)18-22-3-4-23-8-12-42(2)28(23)17-22/h3-8,11-12,15-17,19-20,26H,9-10,13-14,18H2,1-2H3,(H,38,39)(H,37,40,41).

What are the key properties of 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?

2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 599.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylindol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 119098927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).