3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C82H64F9N19O5 — CID 174267935

About 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 174267935) has the molecular formula C82H64F9N19O5 and a molecular weight of 1566.52 g/mol. Its IUPAC name is 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 174267935
• Molecular Formula: C82H64F9N19O5
• Molecular Weight: 1566.52 g/mol
• Exact Mass: 1565.52
• IUPAC Name: 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CCNc1cc(-c2ccc([C@H](C)OCCNc3cc(-c4ccc([C@@H](C)OC5CC5(C#N)c5cc(-c6cc(C#N)ccc6-c6nncn6C)cc(N6Cc7c(cccc7C(F)(F)F)C6=O)n5)cc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C82H64F9N19O5/c1-7-94-68-29-49(32-71(100-68)109-37-61-55(77(109)112)12-9-15-64(61)81(86,87)88)51-21-18-46(26-58(51)74-103-97-41-106(74)5)43(2)114-24-23-95-69-30-50(33-72(101-69)110-38-62-56(78(110)113)13-10-16-65(62)82(89,90)91)52-22-19-47(27-59(52)75-104-98-42-107(75)6)44(3)115-67-34-79(67,39-93)66-28-48(57-25-45(35-92)17-20-53(57)73-102-96-40-105(73)4)31-70(99-66)108-36-60-54(76(108)111)11-8-14-63(60)80(83,84)85/h8-22,25-33,40-44,67H,7,23-24,34,36-38H2,1-6H3,(H,94,100)(H,95,101)/t43-,44+,67?,79?/m0/s1
• InChIKey: CVHQIRYDMKMKGM-FDTGHMIXSA-N
• XLogP: 15.60
• TPSA: 281.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.52
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 174267935) is 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCNc1cc(-c2ccc([C@H](C)OCCNc3cc(-c4ccc([C@@H](C)OC5CC5(C#N)c5cc(-c6cc(C#N)ccc6-c6nncn6C)cc(N6Cc7c(cccc7C(F)(F)F)C6=O)n5)cc4-c4nncn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is CVHQIRYDMKMKGM-FDTGHMIXSA-N. The full InChI is InChI=1S/C82H64F9N19O5/c1-7-94-68-29-49(32-71(100-68)109-37-61-55(77(109)112)12-9-15-64(61)81(86,87)88)51-21-18-46(26-58(51)74-103-97-41-106(74)5)43(2)114-24-23-95-69-30-50(33-72(101-69)110-38-62-56(78(110)113)13-10-16-65(62)82(89,90)91)52-22-19-47(27-59(52)75-104-98-42-107(75)6)44(3)115-67-34-79(67,39-93)66-28-48(57-25-45(35-92)17-20-53(57)73-102-96-40-105(73)4)31-70(99-66)108-36-60-54(76(108)111)11-8-14-63(60)80(83,84)85/h8-22,25-33,40-44,67H,7,23-24,34,36-38H2,1-6H3,(H,94,100)(H,95,101)/t43-,44+,67?,79?/m0/s1.

What are the key properties of 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 1566.52 g/mol, XLogP of 15.60, 21 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 174267935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).