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

C38H34F3N7O — CID 119098985

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

(1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098985) has the molecular formula C38H34F3N7O and a molecular weight of 661.73 g/mol. Its IUPAC name is (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
• PubChem CID: 119098985
• Molecular Formula: C38H34F3N7O
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.28
• IUPAC Name: (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cn(Cc5ccccc5)c5ccccc45)CC3)nc2)c1
• InChI: InChI=1S/C38H34F3N7O/c1-25-19-32(45-36(20-25)46-35-21-28(13-16-42-35)38(39,40)41)27-11-12-34(43-22-27)44-29-14-17-47(18-15-29)37(49)31-24-48(23-26-7-3-2-4-8-26)33-10-6-5-9-30(31)33/h2-13,16,19-22,24,29H,14-15,17-18,23H2,1H3,(H,43,44)(H,42,45,46)
• InChIKey: PLLHFMDZWZZNJE-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098985) is (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

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

The canonical SMILES for (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cn(Cc5ccccc5)c5ccccc45)CC3)nc2)c1.

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

The InChIKey is PLLHFMDZWZZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N7O/c1-25-19-32(45-36(20-25)46-35-21-28(13-16-42-35)38(39,40)41)27-11-12-34(43-22-27)44-29-14-17-47(18-15-29)37(49)31-24-48(23-26-7-3-2-4-8-26)33-10-6-5-9-30(31)33/h2-13,16,19-22,24,29H,14-15,17-18,23H2,1H3,(H,43,44)(H,42,45,46).

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

(1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 661.73 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).