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

C22H28F2N6O2 — CID 155178719

IUPAC4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H28F2N6O2/c1-13(6-21(23)24)27-22-25-9-20-18(15-8-26-29(10-15)16-11-32-12-16)7-19(30(20)28-22)14-2-4-17(31)5-3-14/h7-10,13-14,16-17,21,31H,2-6,11-12H2,1H3,(H,27,28)/t13-,14?,17?/m0/s1
InChIKeyOLJJTZBQUDYDJY-CBCUQQMYSA-N
MW446.50 g/mol
LogP3.64
Rot. Bonds7

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

4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178719) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178719
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H28F2N6O2/c1-13(6-21(23)24)27-22-25-9-20-18(15-8-26-29(10-15)16-11-32-12-16)7-19(30(20)28-22)14-2-4-17(31)5-3-14/h7-10,13-14,16-17,21,31H,2-6,11-12H2,1H3,(H,27,28)/t13-,14?,17?/m0/s1
InChIKeyOLJJTZBQUDYDJY-CBCUQQMYSA-N
XLogP3.64
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-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)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178719) is 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-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)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](CC(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is OLJJTZBQUDYDJY-CBCUQQMYSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-13(6-21(23)24)27-22-25-9-20-18(15-8-26-29(10-15)16-11-32-12-16)7-19(30(20)28-22)14-2-4-17(31)5-3-14/h7-10,13-14,16-17,21,31H,2-6,11-12H2,1H3,(H,27,28)/t13-,14?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 446.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).