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

C25H31F3N6O2 — CID 155178705

IUPAC4-[5-(2-morpholin-4-yl-4-pyridinyl)-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(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32)/t16-,17?,19?/m0/s1
InChIKeyJVGBZPROSYVBMU-MUYFXNHWSA-N
MW504.56 g/mol
LogP4.40
Rot. Bonds6

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

4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178705) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178705
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name4-[5-(2-morpholin-4-yl-4-pyridinyl)-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(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H31F3N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32)/t16-,17?,19?/m0/s1
InChIKeyJVGBZPROSYVBMU-MUYFXNHWSA-N
XLogP4.40
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]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-[5-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178705) is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-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-(2-morpholin-4-yl-4-pyridinyl)-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(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-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 JVGBZPROSYVBMU-MUYFXNHWSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-16(14-25(26,27)28)31-24-30-15-22-20(13-21(34(22)32-24)17-2-4-19(35)5-3-17)18-6-7-29-23(12-18)33-8-10-36-11-9-33/h6-7,12-13,15-17,19,35H,2-5,8-11,14H2,1H3,(H,31,32)/t16-,17?,19?/m0/s1.
What are the key properties of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(2-morpholin-4-yl-4-pyridinyl)-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 504.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-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 155178705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).