4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C23H28F3N5O — CID 158194050

IUPAC4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](Cc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-14(23(24,25)26)9-22-27-12-21-19(16-11-28-30(13-16)17-3-2-4-17)10-20(31(21)29-22)15-5-7-18(32)8-6-15/h10-15,17-18,32H,2-9H2,1H3/t14-,15?,18?/m0/s1
InChIKeySYJQOJXJEJTVEW-SYJJWHGVSA-N
MW447.51 g/mol
LogP5.08
Rot. Bonds5

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158194050) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID158194050
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](Cc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-14(23(24,25)26)9-22-27-12-21-19(16-11-28-30(13-16)17-3-2-4-17)10-20(31(21)29-22)15-5-7-18(32)8-6-15/h10-15,17-18,32H,2-9H2,1H3/t14-,15?,18?/m0/s1
InChIKeySYJQOJXJEJTVEW-SYJJWHGVSA-N
XLogP5.08
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

4-[5-(1-cyclobutylpyrazol-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 157116906
bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 159242984
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
4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 159972901
(3S,3aR,6R,6aR)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 155178858
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178598
N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 158527746
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 156683822
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178869
1-ethyl-4-[2-[[(2S)-1-methoxypropan-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 155178385
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178883
tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one
CID 158728346

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158194050) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](Cc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.
What is the InChIKey of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is SYJQOJXJEJTVEW-SYJJWHGVSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-14(23(24,25)26)9-22-27-12-21-19(16-11-28-30(13-16)17-3-2-4-17)10-20(31(21)29-22)15-5-7-18(32)8-6-15/h10-15,17-18,32H,2-9H2,1H3/t14-,15?,18?/m0/s1.
What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 447.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158194050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).