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

IUPAC3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NC[C@@H](O)CC#N)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=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
InChIKeyAAGUFVNDMGLMMY-VWLOTQADSA-N
MW681.72 g/mol
LogP5.66
Rot. Bonds9

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 Name3-[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 CID171515318
Molecular FormulaC36H34F3N9O2
Molecular Weight681.72 g/mol
Exact Mass681.28
IUPAC Name3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NC[C@@H](O)CC#N)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=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
InChIKeyAAGUFVNDMGLMMY-VWLOTQADSA-N
XLogP5.66
TPSA146.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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).