3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile

C65H63F6N18O3+ — CID 171515092

About 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 171515092) has the molecular formula C65H63F6N18O3+ and a molecular weight of 1258.33 g/mol. Its IUPAC name is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile
• PubChem CID: 171515092
• Molecular Formula: C65H63F6N18O3+
• Molecular Weight: 1258.33 g/mol
• Exact Mass: 1257.52
• IUPAC Name: 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile
• SMILES: C[C@@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2-[n+]2ncn(C)c2-c2cnn(C)c2-c2cc(NC3CC(O)C3)nc(N3Cc4c(cc(CNCC5CCC5)cc4C(F)(F)F)C3=O)c2)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C65H63F6N18O3/c1-36(9-13-72)78-54-20-41(22-56(80-54)86-32-51-48(62(86)92)17-40(19-53(51)65(69,70)71)30-85-14-12-63(33-85)10-11-63)46-15-38(26-73)7-8-45(46)59-82-75-34-88(59)89-60(83(2)35-77-89)49-29-76-84(3)58(49)42-21-55(79-43-24-44(90)25-43)81-57(23-42)87-31-50-47(61(87)91)16-39(18-52(50)64(66,67)68)28-74-27-37-5-4-6-37/h7-8,15-23,29,34-37,43-44,74,90H,4-6,9-12,14,24-25,27-28,30-33H2,1-3H3,(H,78,80)(H,79,81)/q+1/t36-,43?,44?/m0/s1
• InChIKey: GZFOCDHUJQJSCK-SGXJOBKCSA-N
• XLogP: 9.56
• TPSA: 243.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.33
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile?

The IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile (CID 171515092) is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile.

What is the SMILES notation for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile?

The canonical SMILES for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile is C[C@@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2-[n+]2ncn(C)c2-c2cnn(C)c2-c2cc(NC3CC(O)C3)nc(N3Cc4c(cc(CNCC5CCC5)cc4C(F)(F)F)C3=O)c2)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile?

The InChIKey is GZFOCDHUJQJSCK-SGXJOBKCSA-N. The full InChI is InChI=1S/C65H63F6N18O3/c1-36(9-13-72)78-54-20-41(22-56(80-54)86-32-51-48(62(86)92)17-40(19-53(51)65(69,70)71)30-85-14-12-63(33-85)10-11-63)46-15-38(26-73)7-8-45(46)59-82-75-34-88(59)89-60(83(2)35-77-89)49-29-76-84(3)58(49)42-21-55(79-43-24-44(90)25-43)81-57(23-42)87-31-50-47(61(87)91)16-39(18-52(50)64(66,67)68)28-74-27-37-5-4-6-37/h7-8,15-23,29,34-37,43-44,74,90H,4-6,9-12,14,24-25,27-28,30-33H2,1-3H3,(H,78,80)(H,79,81)/q+1/t36-,43?,44?/m0/s1.

What are the key properties of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile?

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 1258.33 g/mol, XLogP of 9.56, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-[4-[5-[5-[2-[5-[(cyclobutylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 171515092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).