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

C24H32F3N7O2 — CID 155178546

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(CC(F)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H32F3N7O2/c1-15(13-36-2)30-23-28-9-22-20(7-21(34(22)31-23)16-3-5-19(35)6-4-16)17-8-29-33(10-17)18-11-32(12-18)14-24(25,26)27/h7-10,15-16,18-19,35H,3-6,11-14H2,1-2H3,(H,30,31)/t15-,16?,19?/m0/s1
InChIKeyWBDXOOJXNXIVSI-LYGPFTKASA-N
MW507.56 g/mol
LogP3.48
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-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-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178546) has the molecular formula C24H32F3N7O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-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-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178546
Molecular FormulaC24H32F3N7O2
Molecular Weight507.56 g/mol
Exact Mass507.26
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(CC(F)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H32F3N7O2/c1-15(13-36-2)30-23-28-9-22-20(7-21(34(22)31-23)16-3-5-19(35)6-4-16)17-8-29-33(10-17)18-11-32(12-18)14-24(25,26)27/h7-10,15-16,18-19,35H,3-6,11-14H2,1-2H3,(H,30,31)/t15-,16?,19?/m0/s1
InChIKeyWBDXOOJXNXIVSI-LYGPFTKASA-N
XLogP3.48
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-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)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-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)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178546) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-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)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-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)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(CC(F)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is WBDXOOJXNXIVSI-LYGPFTKASA-N. The full InChI is InChI=1S/C24H32F3N7O2/c1-15(13-36-2)30-23-28-9-22-20(7-21(34(22)31-23)16-3-5-19(35)6-4-16)17-8-29-33(10-17)18-11-32(12-18)14-24(25,26)27/h7-10,15-16,18-19,35H,3-6,11-14H2,1-2H3,(H,30,31)/t15-,16?,19?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-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-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 507.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).