4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C22H27F3N6O2 — CID 155178845

IUPAC4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H27F3N6O2/c1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t13-,14?,17?/m0/s1
InChIKeyXZJTUIMPOFEZIB-CBCUQQMYSA-N
MW464.49 g/mol
LogP3.94
Rot. Bonds6

About 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178845) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178845
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H27F3N6O2/c1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t13-,14?,17?/m0/s1
InChIKeyXZJTUIMPOFEZIB-CBCUQQMYSA-N
XLogP3.94
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol 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 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178845) is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is XZJTUIMPOFEZIB-CBCUQQMYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t13-,14?,17?/m0/s1.
What are the key properties of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 464.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).