[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone

C32H29F3N6O2 — CID 121493709

About [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone (PubChem CID 121493709) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
• PubChem CID: 121493709
• Molecular Formula: C32H29F3N6O2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.23
• IUPAC Name: [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4[nH]c5ccccc5c4C)CC3)nc2)c1
• InChI: InChI=1S/C32H29F3N6O2/c1-19-15-25(38-28(16-19)40-27-17-22(9-12-36-27)32(33,34)35)21-7-8-26(37-18-21)31(43)10-13-41(14-11-31)30(42)29-20(2)23-5-3-4-6-24(23)39-29/h3-9,12,15-18,39,43H,10-11,13-14H2,1-2H3,(H,36,38,40)
• InChIKey: NAMJFLPBGLVZKQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone?

The IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone (CID 121493709) is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone.

What is the SMILES notation for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone?

The canonical SMILES for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4[nH]c5ccccc5c4C)CC3)nc2)c1.

What is the InChIKey of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone?

The InChIKey is NAMJFLPBGLVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-19-15-25(38-28(16-19)40-27-17-22(9-12-36-27)32(33,34)35)21-7-8-26(37-18-21)31(43)10-13-41(14-11-31)30(42)29-20(2)23-5-3-4-6-24(23)39-29/h3-9,12,15-18,39,43H,10-11,13-14H2,1-2H3,(H,36,38,40).

What are the key properties of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone?

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone has a molecular weight of 586.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 121493709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).