4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

C70H62F12N16O3 — CID 174273499

About 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 174273499) has the molecular formula C70H62F12N16O3 and a molecular weight of 1403.35 g/mol. Its IUPAC name is 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 174273499
• Molecular Formula: C70H62F12N16O3
• Molecular Weight: 1403.35 g/mol
• Exact Mass: 1402.50
• IUPAC Name: 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• SMILES: Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CNC4C(Cn5cnnc5-c5ccc(C(F)(F)F)cc5-c5cc(NCCCC#N)nc(N6Cc7c(cc(CN8C[C@H](O)C9(CC9)C8)cc7C(F)(F)F)C6=O)c5)CC45CC5)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C70H62F12N16O3/c1-94-36-88-92-61(94)45-8-6-43(67(71,72)73)26-47(45)40-22-56(85-16-4-2-14-83)90-58(24-40)97-32-51-49(63(97)100)18-38(20-53(51)69(77,78)79)29-87-60-42(28-65(60)10-11-65)31-96-37-89-93-62(96)46-9-7-44(68(74,75)76)27-48(46)41-23-57(86-17-5-3-15-84)91-59(25-41)98-33-52-50(64(98)101)19-39(21-54(52)70(80,81)82)30-95-34-55(99)66(35-95)12-13-66/h6-9,18-27,36-37,42,55,60,87,99H,2-5,10-13,16-17,28-35H2,1H3,(H,85,90)(H,86,91)/t42?,55-,60?/m0/s1
• InChIKey: JDCBUGSSBNJLGZ-MEVNIVDTSA-N
• XLogP: 13.61
• TPSA: 234.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.35
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 174273499) is 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

What is the SMILES notation for 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The canonical SMILES for 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CNC4C(Cn5cnnc5-c5ccc(C(F)(F)F)cc5-c5cc(NCCCC#N)nc(N6Cc7c(cc(CN8C[C@H](O)C9(CC9)C8)cc7C(F)(F)F)C6=O)c5)CC45CC5)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The InChIKey is JDCBUGSSBNJLGZ-MEVNIVDTSA-N. The full InChI is InChI=1S/C70H62F12N16O3/c1-94-36-88-92-61(94)45-8-6-43(67(71,72)73)26-47(45)40-22-56(85-16-4-2-14-83)90-58(24-40)97-32-51-49(63(97)100)18-38(20-53(51)69(77,78)79)29-87-60-42(28-65(60)10-11-65)31-96-37-89-93-62(96)46-9-7-44(68(74,75)76)27-48(46)41-23-57(86-17-5-3-15-84)91-59(25-41)98-33-52-50(64(98)101)19-39(21-54(52)70(80,81)82)30-95-34-55(99)66(35-95)12-13-66/h6-9,18-27,36-37,42,55,60,87,99H,2-5,10-13,16-17,28-35H2,1H3,(H,85,90)(H,86,91)/t42?,55-,60?/m0/s1.

What are the key properties of 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 1403.35 g/mol, XLogP of 13.61, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[[[5-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]spiro[2.3]hexan-6-yl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 174273499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).