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

C21H25F3N6O2 — CID 155178577

IUPAC4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-12(21(22,23)24)27-20-25-8-19-17(14-7-26-29(9-14)15-10-32-11-15)6-18(30(19)28-20)13-2-4-16(31)5-3-13/h6-9,12-13,15-16,31H,2-5,10-11H2,1H3,(H,27,28)/t12-,13?,16?/m1/s1
InChIKeyJGRZCTAWZINFPC-VEAWUBTESA-N
MW450.47 g/mol
LogP3.55
Rot. Bonds5

About 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178577) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178577
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-12(21(22,23)24)27-20-25-8-19-17(14-7-26-29(9-14)15-10-32-11-15)6-18(30(19)28-20)13-2-4-16(31)5-3-13/h6-9,12-13,15-16,31H,2-5,10-11H2,1H3,(H,27,28)/t12-,13?,16?/m1/s1
InChIKeyJGRZCTAWZINFPC-VEAWUBTESA-N
XLogP3.55
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

US10214537, Example 135
CID 132210051
(3R,4R,5S)-3-amino-1-(3-((2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl)amino)pyridin-4-yl)-5-methylpiperidin-4-ol
CID 71007291
(3R,4S,5R)-3-amino-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 71465231
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696968
US10544143, Example 307
CID 138686828
3-N-[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]-4-N-(2-methoxypropyl)-4-N-methylpyridine-3,4-diamine
CID 71007302
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696882
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696925
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696962
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696964
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697009
US10005788, 7 (2nd peak)
CID 126569556

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178577) is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.
What is the InChIKey of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is JGRZCTAWZINFPC-VEAWUBTESA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-12(21(22,23)24)27-20-25-8-19-17(14-7-26-29(9-14)15-10-32-11-15)6-18(30(19)28-20)13-2-4-16(31)5-3-13/h6-9,12-13,15-16,31H,2-5,10-11H2,1H3,(H,27,28)/t12-,13?,16?/m1/s1.
What are the key properties of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 450.47 g/mol, XLogP of 3.55, 5 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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).