N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

C67H66F6N17O3+ — CID 171514752

About N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium

N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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 171514752) has the molecular formula C67H66F6N17O3+ and a molecular weight of 1271.37 g/mol. Its IUPAC name is N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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: 171514752
• Molecular Formula: C67H66F6N17O3+
• Molecular Weight: 1271.37 g/mol
• Exact Mass: 1270.54
• IUPAC Name: N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium
• SMILES: Cc1ccc(-c2nncn2C)c(-c2cc(NC[C@@H](O)CC#N)nc(N3Cc4c(cc(CNC5CC([N+]#CCC6(Nc7cc(-c8cc(C)ncc8-c8nncn8C)cc(N8Cc9c(cc(CNC%10CCCC%10)cc9C(F)(F)F)C8=O)n7)CC6)C5)cc4C(F)(F)F)C3=O)c2)c1
• InChI: InChI=1S/C67H66F6N17O3/c1-37-9-10-47(61-85-80-35-87(61)3)48(17-37)41-23-57(79-31-46(91)11-15-74)82-59(25-41)89-33-53-51(63(89)92)20-40(22-56(53)67(71,72)73)30-78-45-27-44(28-45)75-16-14-65(12-13-65)84-58-24-42(49-18-38(2)76-32-52(49)62-86-81-36-88(62)4)26-60(83-58)90-34-54-50(64(90)93)19-39(21-55(54)66(68,69)70)29-77-43-7-5-6-8-43/h9-10,17-26,32,35-36,43-46,77-78,91H,5-8,11-14,27-31,33-34H2,1-4H3,(H,79,82)(H,83,84)/q+1/t44?,45?,46-/m0/s1
• InChIKey: LQJLKGNHCIUVGG-DZJLPJKCSA-N
• XLogP: 11.48
• TPSA: 237.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.37
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium (CID 171514752) is N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium is Cc1ccc(-c2nncn2C)c(-c2cc(NC[C@@H](O)CC#N)nc(N3Cc4c(cc(CNC5CC([N+]#CCC6(Nc7cc(-c8cc(C)ncc8-c8nncn8C)cc(N8Cc9c(cc(CNC%10CCCC%10)cc9C(F)(F)F)C8=O)n7)CC6)C5)cc4C(F)(F)F)C3=O)c2)c1.

What is the InChIKey of N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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 LQJLKGNHCIUVGG-DZJLPJKCSA-N. The full InChI is InChI=1S/C67H66F6N17O3/c1-37-9-10-47(61-85-80-35-87(61)3)48(17-37)41-23-57(79-31-46(91)11-15-74)82-59(25-41)89-33-53-51(63(89)92)20-40(22-56(53)67(71,72)73)30-78-45-27-44(28-45)75-16-14-65(12-13-65)84-58-24-42(49-18-38(2)76-32-52(49)62-86-81-36-88(62)4)26-60(83-58)90-34-54-50(64(90)93)19-39(21-55(54)66(68,69)70)29-77-43-7-5-6-8-43/h9-10,17-26,32,35-36,43-46,77-78,91H,5-8,11-14,27-31,33-34H2,1-4H3,(H,79,82)(H,83,84)/q+1/t44?,45?,46-/m0/s1.

What are the key properties of N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]-2-pyridinyl]amino]cyclopropyl]acetonitrilium?

N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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 1271.37 g/mol, XLogP of 11.48, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]cyclobutyl]-2-[1-[[6-[5-[(cyclopentylamino)methyl]-3-oxo-7-(trifluoromethyl)-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 171514752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).