6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile

C32H37F3N8O — CID 167404399

About 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile

6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile (PubChem CID 167404399) has the molecular formula C32H37F3N8O and a molecular weight of 606.70 g/mol. Its IUPAC name is 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile
• PubChem CID: 167404399
• Molecular Formula: C32H37F3N8O
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.30
• IUPAC Name: 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile
• SMILES: CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(C#N)n1)C2=O
• InChI: InChI=1S/C32H37F3N8O/c1-20(2)27-18-40(3)8-9-42(27)16-21-10-24-25(26(11-21)32(33,34)35)17-43(30(24)44)28-13-22(12-23(15-36)38-28)31(6-5-7-31)14-29-39-37-19-41(29)4/h10-13,19-20,27H,5-9,14,16-18H2,1-4H3/t27-/m1/s1
• InChIKey: BFGUUDMWZXBCFR-HHHXNRCGSA-N
• XLogP: 4.70
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile?

The IUPAC name of 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile (CID 167404399) is 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)CCC3)cc(C#N)n1)C2=O.

What is the InChIKey of 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile?

The InChIKey is BFGUUDMWZXBCFR-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H37F3N8O/c1-20(2)27-18-40(3)8-9-42(27)16-21-10-24-25(26(11-21)32(33,34)35)17-43(30(24)44)28-13-22(12-23(15-36)38-28)31(6-5-7-31)14-29-39-37-19-41(29)4/h10-13,19-20,27H,5-9,14,16-18H2,1-4H3/t27-/m1/s1.

What are the key properties of 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile?

6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile has a molecular weight of 606.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine-2-carbonitrile is sourced from PubChem (CID 167404399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).