5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one

C31H28F3N7O2 — CID 119098930

About 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one

5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one (PubChem CID 119098930) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 119098930
• Molecular Formula: C31H28F3N7O2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)CNC5=O)CC3)nc2)c1
• InChI: InChI=1S/C31H28F3N7O2/c1-18-12-25(39-28(13-18)40-27-15-22(6-9-35-27)31(32,33)34)20-3-5-26(36-16-20)38-23-7-10-41(11-8-23)30(43)19-2-4-24-21(14-19)17-37-29(24)42/h2-6,9,12-16,23H,7-8,10-11,17H2,1H3,(H,36,38)(H,37,42)(H,35,39,40)
• InChIKey: ZIGNSEZBURAEMJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one (CID 119098930) is 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)CNC5=O)CC3)nc2)c1.

What is the InChIKey of 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?

The InChIKey is ZIGNSEZBURAEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-18-12-25(39-28(13-18)40-27-15-22(6-9-35-27)31(32,33)34)20-3-5-26(36-16-20)38-23-7-10-41(11-8-23)30(43)19-2-4-24-21(14-19)17-37-29(24)42/h2-6,9,12-16,23H,7-8,10-11,17H2,1H3,(H,36,38)(H,37,42)(H,35,39,40).

What are the key properties of 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one?

5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one has a molecular weight of 587.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 119098930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).