3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile

C69H85F2N19O9 — CID 155178579

IUPAC3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(OC4CCC(c5cc(-c6ccnc(N7C(=O)OCC7OC7CCC(c8cc(-c9cnn(CCC#N)c9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)C4CCO4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C69H85F2N19O9/c1-40(36-93-4)79-66-74-31-58-52(26-55(88(58)82-66)45-11-17-51(18-12-45)99-64(61-20-24-95-61)86-35-48(30-78-86)54-28-56(43-7-13-49(91)14-8-43)89-60(54)33-75-67(83-89)80-41(2)37-94-5)46-19-22-73-62(25-46)87-63(39-97-69(87)92)98-50-15-9-44(10-16-50)57-27-53(47-29-77-85(34-47)23-6-21-72)59-32-76-68(84-90(57)59)81-42(3)38-96-65(70)71/h19,22,25-35,40-45,49-51,61,63-65,91H,6-18,20,23-24,36-39H2,1-5H3,(H,79,82)(H,80,83)(H,81,84)/t40-,41-,42-,43?,44?,45?,49?,50?,51?,61?,63?,64?/m0/s1
InChIKeyMNHNYWZGUKJQSU-FMFAFWJCSA-N
MW1362.56 g/mol
LogP10.53
Rot. Bonds28

About 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile

3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile (PubChem CID 155178579) has the molecular formula C69H85F2N19O9 and a molecular weight of 1362.56 g/mol. Its IUPAC name is 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
PubChem CID155178579
Molecular FormulaC69H85F2N19O9
Molecular Weight1362.56 g/mol
Exact Mass1361.67
IUPAC Name3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(OC4CCC(c5cc(-c6ccnc(N7C(=O)OCC7OC7CCC(c8cc(-c9cnn(CCC#N)c9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)C4CCO4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C69H85F2N19O9/c1-40(36-93-4)79-66-74-31-58-52(26-55(88(58)82-66)45-11-17-51(18-12-45)99-64(61-20-24-95-61)86-35-48(30-78-86)54-28-56(43-7-13-49(91)14-8-43)89-60(54)33-75-67(83-89)80-41(2)37-94-5)46-19-22-73-62(25-46)87-63(39-97-69(87)92)98-50-15-9-44(10-16-50)57-27-53(47-29-77-85(34-47)23-6-21-72)59-32-76-68(84-90(57)59)81-42(3)38-96-65(70)71/h19,22,25-35,40-45,49-51,61,63-65,91H,6-18,20,23-24,36-39H2,1-5H3,(H,79,82)(H,80,83)(H,81,84)/t40-,41-,42-,43?,44?,45?,49?,50?,51?,61?,63?,64?/m0/s1
InChIKeyMNHNYWZGUKJQSU-FMFAFWJCSA-N
XLogP10.53
TPSA304.13 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.56
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile (CID 155178579) is 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile is COC[C@H](C)Nc1ncc2c(-c3cnn(C(OC4CCC(c5cc(-c6ccnc(N7C(=O)OCC7OC7CCC(c8cc(-c9cnn(CCC#N)c9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)COC)nn56)CC4)C4CCO4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is MNHNYWZGUKJQSU-FMFAFWJCSA-N. The full InChI is InChI=1S/C69H85F2N19O9/c1-40(36-93-4)79-66-74-31-58-52(26-55(88(58)82-66)45-11-17-51(18-12-45)99-64(61-20-24-95-61)86-35-48(30-78-86)54-28-56(43-7-13-49(91)14-8-43)89-60(54)33-75-67(83-89)80-41(2)37-94-5)46-19-22-73-62(25-46)87-63(39-97-69(87)92)98-50-15-9-44(10-16-50)57-27-53(47-29-77-85(34-47)23-6-21-72)59-32-76-68(84-90(57)59)81-42(3)38-96-65(70)71/h19,22,25-35,40-45,49-51,61,63-65,91H,6-18,20,23-24,36-39H2,1-5H3,(H,79,82)(H,80,83)(H,81,84)/t40-,41-,42-,43?,44?,45?,49?,50?,51?,61?,63?,64?/m0/s1.
What are the key properties of 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?
3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 1362.56 g/mol, XLogP of 10.53, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 155178579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).