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

C25H31F3N8O3 — CID 155178680

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)c4nnc(C(F)(F)F)o4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N8O3/c1-14(13-38-4)31-23-29-11-20-18(9-19(36(20)34-23)15-5-7-17(37)8-6-15)16-10-30-35(12-16)24(2,3)21-32-33-22(39-21)25(26,27)28/h9-12,14-15,17,37H,5-8,13H2,1-4H3,(H,31,34)/t14-,15?,17?/m0/s1
InChIKeyWRYZUHRAAKJUBW-UQPPLGOBSA-N
MW548.57 g/mol
LogP4.24
Rot. Bonds8

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

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178680) has the molecular formula C25H31F3N8O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178680
Molecular FormulaC25H31F3N8O3
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)c4nnc(C(F)(F)F)o4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N8O3/c1-14(13-38-4)31-23-29-11-20-18(9-19(36(20)34-23)15-5-7-17(37)8-6-15)16-10-30-35(12-16)24(2,3)21-32-33-22(39-21)25(26,27)28/h9-12,14-15,17,37H,5-8,13H2,1-4H3,(H,31,34)/t14-,15?,17?/m0/s1
InChIKeyWRYZUHRAAKJUBW-UQPPLGOBSA-N
XLogP4.24
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]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-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178680) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)c4nnc(C(F)(F)F)o4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is WRYZUHRAAKJUBW-UQPPLGOBSA-N. The full InChI is InChI=1S/C25H31F3N8O3/c1-14(13-38-4)31-23-29-11-20-18(9-19(36(20)34-23)15-5-7-17(37)8-6-15)16-10-30-35(12-16)24(2,3)21-32-33-22(39-21)25(26,27)28/h9-12,14-15,17,37H,5-8,13H2,1-4H3,(H,31,34)/t14-,15?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 548.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).