2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H30F3N7O2 — CID 165411585

About 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411585) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411585
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C30H30F3N7O2/c1-3-34-26-12-19(21-6-4-5-7-22(21)28-37-35-17-38(28)2)13-27(36-26)40-16-24-23(29(40)42)10-18(11-25(24)30(31,32)33)14-39-9-8-20(41)15-39/h4-7,10-13,17,20,41H,3,8-9,14-16H2,1-2H3,(H,34,36)/t20-/m0/s1
• InChIKey: BHHKEHOKRHGVJZ-FQEVSTJZSA-N
• XLogP: 4.72
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411585) is 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is BHHKEHOKRHGVJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-3-34-26-12-19(21-6-4-5-7-22(21)28-37-35-17-38(28)2)13-27(36-26)40-16-24-23(29(40)42)10-18(11-25(24)30(31,32)33)14-39-9-8-20(41)15-39/h4-7,10-13,17,20,41H,3,8-9,14-16H2,1-2H3,(H,34,36)/t20-/m0/s1.

What are the key properties of 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 577.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).