2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one

C73H90F9N19O7 — CID 155178676

IUPAC2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(OC4OCC4n4cc(-c5cc(C6CCC(C)(OC7OCC7n7cc(-c8cc(C9CCC(C)(O)CC9)n9nc(N[C@@H](C)CC(F)(F)F)ncc89)cn7)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n2n1
InChIInChI=1S/C73H90F9N19O7/c1-41(27-71(74,75)76)89-65-85-35-59-53(49-32-88-98(38-49)68(4,5)64(102)95-20-22-104-23-21-95)26-54(99(59)92-65)44-8-10-50(11-9-44)107-62-60(39-105-62)96-36-47(30-86-96)52-25-56(101-58(52)34-84-67(94-101)91-43(3)29-73(80,81)82)46-14-18-70(7,19-15-46)108-63-61(40-106-63)97-37-48(31-87-97)51-24-55(45-12-16-69(6,103)17-13-45)100-57(51)33-83-66(93-100)90-42(2)28-72(77,78)79/h24-26,30-38,41-46,50,60-63,103H,8-23,27-29,39-40H2,1-7H3,(H,89,92)(H,90,93)(H,91,94)/t41-,42-,43-,44?,45?,46?,50?,60?,61?,62?,63?,69?,70?/m0/s1
InChIKeyJCNJNAKSAMFYNC-FUGYGBFWSA-N
MW1516.63 g/mol
LogP13.34
Rot. Bonds23

About 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one

2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one (PubChem CID 155178676) has the molecular formula C73H90F9N19O7 and a molecular weight of 1516.63 g/mol. Its IUPAC name is 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one
PubChem CID155178676
Molecular FormulaC73H90F9N19O7
Molecular Weight1516.63 g/mol
Exact Mass1515.71
IUPAC Name2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(OC4OCC4n4cc(-c5cc(C6CCC(C)(OC7OCC7n7cc(-c8cc(C9CCC(C)(O)CC9)n9nc(N[C@@H](C)CC(F)(F)F)ncc89)cn7)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n2n1
InChIInChI=1S/C73H90F9N19O7/c1-41(27-71(74,75)76)89-65-85-35-59-53(49-32-88-98(38-49)68(4,5)64(102)95-20-22-104-23-21-95)26-54(99(59)92-65)44-8-10-50(11-9-44)107-62-60(39-105-62)96-36-47(30-86-96)52-25-56(101-58(52)34-84-67(94-101)91-43(3)29-73(80,81)82)46-14-18-70(7,19-15-46)108-63-61(40-106-63)97-37-48(31-87-97)51-24-55(45-12-16-69(6,103)17-13-45)100-57(51)33-83-66(93-100)90-42(2)28-72(77,78)79/h24-26,30-38,41-46,50,60-63,103H,8-23,27-29,39-40H2,1-7H3,(H,89,92)(H,90,93)(H,91,94)/t41-,42-,43-,44?,45?,46?,50?,60?,61?,62?,63?,69?,70?/m0/s1
InChIKeyJCNJNAKSAMFYNC-FUGYGBFWSA-N
XLogP13.34
TPSA266.81 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.63
LogP ≤ 513.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one (CID 155178676) is 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(OC4OCC4n4cc(-c5cc(C6CCC(C)(OC7OCC7n7cc(-c8cc(C9CCC(C)(O)CC9)n9nc(N[C@@H](C)CC(F)(F)F)ncc89)cn7)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n2n1.
What is the InChIKey of 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one?
The InChIKey is JCNJNAKSAMFYNC-FUGYGBFWSA-N. The full InChI is InChI=1S/C73H90F9N19O7/c1-41(27-71(74,75)76)89-65-85-35-59-53(49-32-88-98(38-49)68(4,5)64(102)95-20-22-104-23-21-95)26-54(99(59)92-65)44-8-10-50(11-9-44)107-62-60(39-105-62)96-36-47(30-86-96)52-25-56(101-58(52)34-84-67(94-101)91-43(3)29-73(80,81)82)46-14-18-70(7,19-15-46)108-63-61(40-106-63)97-37-48(31-87-97)51-24-55(45-12-16-69(6,103)17-13-45)100-57(51)33-83-66(93-100)90-42(2)28-72(77,78)79/h24-26,30-38,41-46,50,60-63,103H,8-23,27-29,39-40H2,1-7H3,(H,89,92)(H,90,93)(H,91,94)/t41-,42-,43-,44?,45?,46?,50?,60?,61?,62?,63?,69?,70?/m0/s1.
What are the key properties of 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one?
2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one has a molecular weight of 1516.63 g/mol, XLogP of 13.34, 23 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-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-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 155178676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).