N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

C66H66F5N18O4+ — CID 171515847

About N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium (PubChem CID 171515847) has the molecular formula C66H66F5N18O4+ and a molecular weight of 1270.37 g/mol. Its IUPAC name is N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium.

Molecular Properties

• Compound Name: N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium
• PubChem CID: 171515847
• Molecular Formula: C66H66F5N18O4+
• Molecular Weight: 1270.37 g/mol
• Exact Mass: 1269.54
• IUPAC Name: N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium
• SMILES: COCCNCc1cc2c(c(F)c1F)CN(c1cc(-c3cc(C)ncc3-c3nncn3C)cc(NC3(CC#[N+]C4CCC45CCN(Cc4cc6c(c(C(F)(F)F)c4)CN(c4cc(-c7cc(C)ncc7-c7nncn7C)cc(NC[C@H](O)CC#N)n4)C6=O)C5)CC3)n1)C2=O
• InChI: InChI=1S/C66H66F5N18O4/c1-37-18-44(48(29-75-37)60-83-78-35-85(60)3)40-23-54(77-28-43(90)7-13-72)80-56(25-40)88-32-50-46(62(88)91)20-39(21-52(50)66(69,70)71)31-87-16-12-64(34-87)8-6-53(64)74-14-11-65(9-10-65)82-55-24-41(45-19-38(2)76-30-49(45)61-84-79-36-86(61)4)26-57(81-55)89-33-51-47(63(89)92)22-42(58(67)59(51)68)27-73-15-17-93-5/h18-26,29-30,35-36,43,53,73,90H,6-12,15-17,27-28,31-34H2,1-5H3,(H,77,80)(H,81,82)/q+1/t43-,53?,64?/m1/s1
• InChIKey: XKIKQHKLMCNYIC-IUNHLARASA-N
• XLogP: 9.57
• TPSA: 250.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.37
LogP ≤ 5	9.57
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 N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The IUPAC name of N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium (CID 171515847) is N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium.

What is the SMILES notation for N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The canonical SMILES for N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium is COCCNCc1cc2c(c(F)c1F)CN(c1cc(-c3cc(C)ncc3-c3nncn3C)cc(NC3(CC#[N+]C4CCC45CCN(Cc4cc6c(c(C(F)(F)F)c4)CN(c4cc(-c7cc(C)ncc7-c7nncn7C)cc(NC[C@H](O)CC#N)n4)C6=O)C5)CC3)n1)C2=O.

What is the InChIKey of N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

The InChIKey is XKIKQHKLMCNYIC-IUNHLARASA-N. The full InChI is InChI=1S/C66H66F5N18O4/c1-37-18-44(48(29-75-37)60-83-78-35-85(60)3)40-23-54(77-28-43(90)7-13-72)80-56(25-40)88-32-50-46(62(88)91)20-39(21-52(50)66(69,70)71)31-87-16-12-64(34-87)8-6-53(64)74-14-11-65(9-10-65)82-55-24-41(45-19-38(2)76-30-49(45)61-84-79-36-86(61)4)26-57(81-55)89-33-51-47(63(89)92)22-42(58(67)59(51)68)27-73-15-17-93-5/h18-26,29-30,35-36,43,53,73,90H,6-12,15-17,27-28,31-34H2,1-5H3,(H,77,80)(H,81,82)/q+1/t43-,53?,64?/m1/s1.

What are the key properties of N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium has a molecular weight of 1270.37 g/mol, XLogP of 9.57, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[6-[[(2R)-3-cyano-2-hydroxypropyl]amino]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-6-azaspiro[3.4]octan-3-yl]-2-[1-[[6-[6,7-difluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium is sourced from PubChem (CID 171515847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).