4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol

C46H60F2N12O6 — CID 155178384

IUPAC4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol
SMILESCCC1(O)CCC(c2cc(-c3cnn(C4COC4O[C@H]4CC[C@H](c5cc(-c6cnn(C7COC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4(F)F)c3)c3cnc(N[C@@H](C)COC)nn23)CC1
InChIInChI=1S/C46H60F2N12O6/c1-6-45(61)11-9-29(10-12-45)36-13-34(38-18-49-43(55-59(36)38)53-27(2)22-62-4)32-17-52-58(21-32)40-26-65-42(40)66-41-8-7-30(15-46(41,47)48)37-14-35(31-16-51-57(20-31)33-24-64-25-33)39-19-50-44(56-60(37)39)54-28(3)23-63-5/h13-14,16-21,27-30,33,40-42,61H,6-12,15,22-26H2,1-5H3,(H,53,55)(H,54,56)/t27-,28-,29?,30-,40?,41-,42?,45?/m0/s1
InChIKeyHFXWEUIWNDXOSD-DZOFHTLUSA-N
MW915.06 g/mol
LogP6.65
Rot. Bonds17

About 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol

4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol (PubChem CID 155178384) has the molecular formula C46H60F2N12O6 and a molecular weight of 915.06 g/mol. Its IUPAC name is 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol
PubChem CID155178384
Molecular FormulaC46H60F2N12O6
Molecular Weight915.06 g/mol
Exact Mass914.47
IUPAC Name4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol
SMILESCCC1(O)CCC(c2cc(-c3cnn(C4COC4O[C@H]4CC[C@H](c5cc(-c6cnn(C7COC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4(F)F)c3)c3cnc(N[C@@H](C)COC)nn23)CC1
InChIInChI=1S/C46H60F2N12O6/c1-6-45(61)11-9-29(10-12-45)36-13-34(38-18-49-43(55-59(36)38)53-27(2)22-62-4)32-17-52-58(21-32)40-26-65-42(40)66-41-8-7-30(15-46(41,47)48)37-14-35(31-16-51-57(20-31)33-24-64-25-33)39-19-50-44(56-60(37)39)54-28(3)23-63-5/h13-14,16-21,27-30,33,40-42,61H,6-12,15,22-26H2,1-5H3,(H,53,55)(H,54,56)/t27-,28-,29?,30-,40?,41-,42?,45?/m0/s1
InChIKeyHFXWEUIWNDXOSD-DZOFHTLUSA-N
XLogP6.65
TPSA186.46 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.06
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol?
The IUPAC name of 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol (CID 155178384) is 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol.
What is the SMILES notation for 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol?
The canonical SMILES for 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol is CCC1(O)CCC(c2cc(-c3cnn(C4COC4O[C@H]4CC[C@H](c5cc(-c6cnn(C7COC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4(F)F)c3)c3cnc(N[C@@H](C)COC)nn23)CC1.
What is the InChIKey of 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol?
The InChIKey is HFXWEUIWNDXOSD-DZOFHTLUSA-N. The full InChI is InChI=1S/C46H60F2N12O6/c1-6-45(61)11-9-29(10-12-45)36-13-34(38-18-49-43(55-59(36)38)53-27(2)22-62-4)32-17-52-58(21-32)40-26-65-42(40)66-41-8-7-30(15-46(41,47)48)37-14-35(31-16-51-57(20-31)33-24-64-25-33)39-19-50-44(56-60(37)39)54-28(3)23-63-5/h13-14,16-21,27-30,33,40-42,61H,6-12,15,22-26H2,1-5H3,(H,53,55)(H,54,56)/t27-,28-,29?,30-,40?,41-,42?,45?/m0/s1.
What are the key properties of 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol?
4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol has a molecular weight of 915.06 g/mol, XLogP of 6.65, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol is sourced from PubChem (CID 155178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).