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

C28H39F3N8O2 — CID 155178598

IUPAC2-[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
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H39F3N8O2/c1-18(14-28(29,30)31)34-26-32-16-24-22(13-23(39(24)35-26)19-5-7-21(40)8-6-19)20-15-33-38(17-20)27(2,3)25(41)37-11-9-36(4)10-12-37/h13,15-19,21,40H,5-12,14H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1
InChIKeyWHLDQJHUPBKCND-JSOIOWGOSA-N
MW576.67 g/mol
LogP3.87
Rot. Bonds7

About 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

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 (PubChem CID 155178598) has the molecular formula C28H39F3N8O2 and a molecular weight of 576.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155178598
Molecular FormulaC28H39F3N8O2
Molecular Weight576.67 g/mol
Exact Mass576.31
IUPAC Name2-[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
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H39F3N8O2/c1-18(14-28(29,30)31)34-26-32-16-24-22(13-23(39(24)35-26)19-5-7-21(40)8-6-19)20-15-33-38(17-20)27(2,3)25(41)37-11-9-36(4)10-12-37/h13,15-19,21,40H,5-12,14H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1
InChIKeyWHLDQJHUPBKCND-JSOIOWGOSA-N
XLogP3.87
TPSA103.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 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?
The InChIKey is WHLDQJHUPBKCND-JSOIOWGOSA-N. The full InChI is InChI=1S/C28H39F3N8O2/c1-18(14-28(29,30)31)34-26-32-16-24-22(13-23(39(24)35-26)19-5-7-21(40)8-6-19)20-15-33-38(17-20)27(2,3)25(41)37-11-9-36(4)10-12-37/h13,15-19,21,40H,5-12,14H2,1-4H3,(H,34,35)/t18-,19?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155178598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).