4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile

C68H72F4N18O3 — CID 171515083

About 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile

4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile (PubChem CID 171515083) has the molecular formula C68H72F4N18O3 and a molecular weight of 1265.44 g/mol. Its IUPAC name is 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 171515083
• Molecular Formula: C68H72F4N18O3
• Molecular Weight: 1265.44 g/mol
• Exact Mass: 1264.60
• IUPAC Name: 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile
• SMILES: COC1CC(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C)ncc4-c4nncn4CC4CC5(CCC5)CN4Cc4cc(F)c5c(c4)C(=O)N(c4cc(-c6cc(C)ncc6C6=NNC(C)N6C)cc(NCCCC#N)n4)C5)cc(NCCCC#N)n2)C3=O)C1
• InChI: InChI=1S/C68H72F4N18O3/c1-39-17-49(53(31-77-39)63-85-83-41(3)86(63)4)44-23-59(75-15-8-6-13-73)82-62(25-44)90-36-56-52(66(90)92)20-43(22-58(56)69)33-87-37-67(11-10-12-67)29-47(87)34-88-38-80-84-64(88)54-32-78-40(2)18-50(54)45-24-60(76-16-9-7-14-74)81-61(26-45)89-35-55-51(65(89)91)19-42(21-57(55)68(70,71)72)30-79-46-27-48(28-46)93-5/h17-26,31-32,38,41,46-48,79,83H,6-12,15-16,27-30,33-37H2,1-5H3,(H,75,82)(H,76,81)
• InChIKey: FQGRQZOBCNFAEU-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 246.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.44
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile (CID 171515083) is 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile.

What is the SMILES notation for 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile?

The canonical SMILES for 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile is COC1CC(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cc(-c4cc(C)ncc4-c4nncn4CC4CC5(CCC5)CN4Cc4cc(F)c5c(c4)C(=O)N(c4cc(-c6cc(C)ncc6C6=NNC(C)N6C)cc(NCCCC#N)n4)C5)cc(NCCCC#N)n2)C3=O)C1.

What is the InChIKey of 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile?

The InChIKey is FQGRQZOBCNFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72F4N18O3/c1-39-17-49(53(31-77-39)63-85-83-41(3)86(63)4)44-23-59(75-15-8-6-13-73)82-62(25-44)90-36-56-52(66(90)92)20-43(22-58(56)69)33-87-37-67(11-10-12-67)29-47(87)34-88-38-80-84-64(88)54-32-78-40(2)18-50(54)45-24-60(76-16-9-7-14-74)81-61(26-45)89-35-55-51(65(89)91)19-42(21-57(55)68(70,71)72)30-79-46-27-48(28-46)93-5/h17-26,31-32,38,41,46-48,79,83H,6-12,15-16,27-30,33-37H2,1-5H3,(H,75,82)(H,76,81).

What are the key properties of 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile?

4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 1265.44 g/mol, XLogP of 10.64, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[4-[[6-[[2-[6-(3-cyanopropylamino)-4-[5-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-2-methyl-4-pyridinyl]-2-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-7-yl]methyl]-1,2,4-triazol-3-yl]-2-methyl-4-pyridinyl]-6-[5-[[(3-methoxycyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 171515083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).