4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C52H68F2N16O6 — CID 155178673

IUPAC4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(COC4CCC(c5cc(-c6cnn(C(C)(C)c7nnc(C(F)F)o7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)c4nnc(C(C)C)o4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C52H68F2N16O6/c1-29(2)45-61-64-48(75-45)52(7,68-25-35(21-58-68)39-19-40(32-10-14-36(71)15-11-32)69-43(39)23-56-49(65-69)59-30(3)26-72-8)28-74-37-16-12-33(13-17-37)41-18-38(42-22-55-50(66-70(41)42)60-31(4)27-73-9)34-20-57-67(24-34)51(5,6)47-63-62-46(76-47)44(53)54/h18-25,29-33,36-37,44,71H,10-17,26-28H2,1-9H3,(H,59,65)(H,60,66)/t30-,31-,32?,33?,36?,37?,52?/m0/s1
InChIKeyPLEHLDSIKXHWJP-BQKMPDQLSA-N
MW1051.22 g/mol
LogP8.53
Rot. Bonds21

About 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178673) has the molecular formula C52H68F2N16O6 and a molecular weight of 1051.22 g/mol. Its IUPAC name is 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178673
Molecular FormulaC52H68F2N16O6
Molecular Weight1051.22 g/mol
Exact Mass1050.55
IUPAC Name4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(COC4CCC(c5cc(-c6cnn(C(C)(C)c7nnc(C(F)F)o7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)c4nnc(C(C)C)o4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C52H68F2N16O6/c1-29(2)45-61-64-48(75-45)52(7,68-25-35(21-58-68)39-19-40(32-10-14-36(71)15-11-32)69-43(39)23-56-49(65-69)59-30(3)26-72-8)28-74-37-16-12-33(13-17-37)41-18-38(42-22-55-50(66-70(41)42)60-31(4)27-73-9)34-20-57-67(24-34)51(5,6)47-63-62-46(76-47)44(53)54/h18-25,29-33,36-37,44,71H,10-17,26-28H2,1-9H3,(H,59,65)(H,60,66)/t30-,31-,32?,33?,36?,37?,52?/m0/s1
InChIKeyPLEHLDSIKXHWJP-BQKMPDQLSA-N
XLogP8.53
TPSA245.84 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.22
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178673) is 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(COC4CCC(c5cc(-c6cnn(C(C)(C)c7nnc(C(F)F)o7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)c4nnc(C(C)C)o4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is PLEHLDSIKXHWJP-BQKMPDQLSA-N. The full InChI is InChI=1S/C52H68F2N16O6/c1-29(2)45-61-64-48(75-45)52(7,68-25-35(21-58-68)39-19-40(32-10-14-36(71)15-11-32)69-43(39)23-56-49(65-69)59-30(3)26-72-8)28-74-37-16-12-33(13-17-37)41-18-38(42-22-55-50(66-70(41)42)60-31(4)27-73-9)34-20-57-67(24-34)51(5,6)47-63-62-46(76-47)44(53)54/h18-25,29-33,36-37,44,71H,10-17,26-28H2,1-9H3,(H,59,65)(H,60,66)/t30-,31-,32?,33?,36?,37?,52?/m0/s1.
What are the key properties of 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1051.22 g/mol, XLogP of 8.53, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).