4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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

C70H60F14N16O3 — CID 174272419

About 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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 174272419) has the molecular formula C70H60F14N16O3 and a molecular weight of 1439.33 g/mol. Its IUPAC name is 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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: 174272419
• Molecular Formula: C70H60F14N16O3
• Molecular Weight: 1439.33 g/mol
• Exact Mass: 1438.48
• IUPAC Name: 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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(CN4CC5(CC5)OCC4Cn4cnnc4-c4ccc(C(F)(F)F)cc4-c4cc(NCCCC#N)nc(N5Cc6c(cc(CN7CC(F)(F)C8(CC8)C7)cc6C(F)(F)F)C5=O)c4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C70H60F14N16O3/c1-95-37-89-93-60(95)46-8-6-43(67(73,74)75)26-48(46)41-22-56(87-16-4-2-14-85)91-58(24-41)100-32-53-51(63(100)102)19-40(21-55(53)70(82,83)84)29-97-35-65(12-13-65)103-33-45(97)30-98-38-90-94-61(98)47-9-7-44(68(76,77)78)27-49(47)42-23-57(88-17-5-3-15-86)92-59(25-42)99-31-52-50(62(99)101)18-39(20-54(52)69(79,80)81)28-96-34-64(10-11-64)66(71,72)36-96/h6-9,18-27,37-38,45H,2-5,10-13,16-17,28-36H2,1H3,(H,87,91)(H,88,92)
• InChIKey: FCXRACHFZWJPSX-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 215.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.33
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	2
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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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 174272419) is 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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(CN4CC5(CC5)OCC4Cn4cnnc4-c4ccc(C(F)(F)F)cc4-c4cc(NCCCC#N)nc(N5Cc6c(cc(CN7CC(F)(F)C8(CC8)C7)cc6C(F)(F)F)C5=O)c4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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 FCXRACHFZWJPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60F14N16O3/c1-95-37-89-93-60(95)46-8-6-43(67(73,74)75)26-48(46)41-22-56(87-16-4-2-14-85)91-58(24-41)100-32-53-51(63(100)102)19-40(21-55(53)70(82,83)84)29-97-35-65(12-13-65)103-33-45(97)30-98-38-90-94-61(98)47-9-7-44(68(76,77)78)27-49(47)42-23-57(88-17-5-3-15-86)92-59(25-42)99-31-52-50(62(99)101)18-39(20-54(52)69(79,80)81)28-96-34-64(10-11-64)66(71,72)36-96/h6-9,18-27,37-38,45H,2-5,10-13,16-17,28-36H2,1H3,(H,87,91)(H,88,92).

What are the key properties of 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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 1439.33 g/mol, XLogP of 14.36, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[[6-[[3-[2-[2-(3-cyanopropylamino)-6-[5-[(7,7-difluoro-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]-4-oxa-7-azaspiro[2.5]octan-7-yl]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 174272419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).