cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate

C31H33F3N8O4 — CID 177280381

About cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate

cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate (PubChem CID 177280381) has the molecular formula C31H33F3N8O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate
• PubChem CID: 177280381
• Molecular Formula: C31H33F3N8O4
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.26
• IUPAC Name: cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate
• SMILES: C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NC(=O)OCC#N)n2)C3=O)C1
• InChI: InChI=1S/C31H33F3N8O4/c1-19-4-3-6-41(13-19)14-20-8-22-23(24(9-20)31(32,33)34)15-42(28(22)43)26-11-21(10-25(37-26)38-29(44)46-7-5-35)30(16-45-17-30)12-27-39-36-18-40(27)2/h8-11,18-19H,3-4,6-7,12-17H2,1-2H3,(H,37,38,44)/t19-/m0/s1
• InChIKey: PJINDMRQTLALKG-IBGZPJMESA-N
• XLogP: 4.20
• TPSA: 138.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate?

The IUPAC name of cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate (CID 177280381) is cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate?

The canonical SMILES for cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate is C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(NC(=O)OCC#N)n2)C3=O)C1.

What is the InChIKey of cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate?

The InChIKey is PJINDMRQTLALKG-IBGZPJMESA-N. The full InChI is InChI=1S/C31H33F3N8O4/c1-19-4-3-6-41(13-19)14-20-8-22-23(24(9-20)31(32,33)34)15-42(28(22)43)26-11-21(10-25(37-26)38-29(44)46-7-5-35)30(16-45-17-30)12-27-39-36-18-40(27)2/h8-11,18-19H,3-4,6-7,12-17H2,1-2H3,(H,37,38,44)/t19-/m0/s1.

What are the key properties of cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate?

cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate has a molecular weight of 638.65 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 177280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).