3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C₃₆H₃₄F₃N₉O₂ — CID 171515318

About 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515318) has the molecular formula C₃₆H₃₄F₃N₉O₂ and a molecular weight of 681.72 g/mol. Its IUPAC name is 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 171515318
• Molecular Formula: C₃₆H₃₄F₃N₉O₂
• Molecular Weight: 681.72 g/mol
• Exact Mass: 681.28
• IUPAC Name: 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NC[C@@H](O)CC#N)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C36H34F3N9O2/c1-46-21-43-45-33(46)26-4-3-22(16-41)11-27(26)24-14-31(42-17-25(49)5-9-40)44-32(15-24)48-19-29-28(34(48)50)12-23(13-30(29)36(37,38)39)18-47-10-8-35(20-47)6-2-7-35/h3-4,11-15,21,25,49H,2,5-8,10,17-20H2,1H3,(H,42,44)/t25-/m0/s1
• InChIKey: AAGUFVNDMGLMMY-VWLOTQADSA-N
• XLogP: 5.66
• TPSA: 146.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515318) is 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NC[C@@H](O)CC#N)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is AAGUFVNDMGLMMY-VWLOTQADSA-N. The full InChI is InChI=1S/C36H34F3N9O2/c1-46-21-43-45-33(46)26-4-3-22(16-41)11-27(26)24-14-31(42-17-25(49)5-9-40)44-32(15-24)48-19-29-28(34(48)50)12-23(13-30(29)36(37,38)39)18-47-10-8-35(20-47)6-2-7-35/h3-4,11-15,21,25,49H,2,5-8,10,17-20H2,1H3,(H,42,44)/t25-/m0/s1.

What are the key properties of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 681.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171515318 — identifiers, structure, computed properties (public domain)

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