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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C69H92F3N19O7 — CID 158908447

IUPAC1-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)CO)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4(C#N)CC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H31N7O2.C23H34N6O3.C22H27F3N6O2/c1-16(13-33-2)28-23-26-11-22-20(18-10-27-30(12-18)15-24(14-25)7-8-24)9-21(31(22)29-23)17-3-5-19(32)6-4-17;1-15(13-32-4)26-22-24-11-21-19(17-10-25-28(12-17)23(2,3)14-30)9-20(29(21)27-22)16-5-7-18(31)8-6-16;1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h9-12,16-17,19,32H,3-8,13,15H2,1-2H3,(H,28,29);9-12,15-16,18,30-31H,5-8,13-14H2,1-4H3,(H,26,27);6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t16-,17?,19?;15-,16?,18?;13-,14?,17?/m000/s1
InChIKeyJGIPGJFUJOWLJH-MFJYLYSCSA-N
MW1356.61 g/mol
LogP10.08
Rot. Bonds22

About 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158908447) has the molecular formula C69H92F3N19O7 and a molecular weight of 1356.61 g/mol. Its IUPAC name is 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 Name1-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID158908447
Molecular FormulaC69H92F3N19O7
Molecular Weight1356.61 g/mol
Exact Mass1355.74
IUPAC Name1-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)CO)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4(C#N)CC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H31N7O2.C23H34N6O3.C22H27F3N6O2/c1-16(13-33-2)28-23-26-11-22-20(18-10-27-30(12-18)15-24(14-25)7-8-24)9-21(31(22)29-23)17-3-5-19(32)6-4-17;1-15(13-32-4)26-22-24-11-21-19(17-10-25-28(12-17)23(2,3)14-30)9-20(29(21)27-22)16-5-7-18(31)8-6-16;1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h9-12,16-17,19,32H,3-8,13,15H2,1-2H3,(H,28,29);9-12,15-16,18,30-31H,5-8,13-14H2,1-4H3,(H,26,27);6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t16-,17?,19?;15-,16?,18?;13-,14?,17?/m000/s1
InChIKeyJGIPGJFUJOWLJH-MFJYLYSCSA-N
XLogP10.08
TPSA312.52 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001356.61
LogP ≤ 510.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158908447) is 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)CO)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC4(C#N)CC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 JGIPGJFUJOWLJH-MFJYLYSCSA-N. The full InChI is InChI=1S/C24H31N7O2.C23H34N6O3.C22H27F3N6O2/c1-16(13-33-2)28-23-26-11-22-20(18-10-27-30(12-18)15-24(14-25)7-8-24)9-21(31(22)29-23)17-3-5-19(32)6-4-17;1-15(13-32-4)26-22-24-11-21-19(17-10-25-28(12-17)23(2,3)14-30)9-20(29(21)27-22)16-5-7-18(31)8-6-16;1-13(7-22(23,24)25)28-21-26-9-20-18(15-8-27-30(10-15)16-11-33-12-16)6-19(31(20)29-21)14-2-4-17(32)5-3-14/h9-12,16-17,19,32H,3-8,13,15H2,1-2H3,(H,28,29);9-12,15-16,18,30-31H,5-8,13-14H2,1-4H3,(H,26,27);6,8-10,13-14,16-17,32H,2-5,7,11-12H2,1H3,(H,28,29)/t16-,17?,19?;15-,16?,18?;13-,14?,17?/m000/s1.
What are the key properties of 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 1356.61 g/mol, XLogP of 10.08, 22 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methyl]cyclopropane-1-carbonitrile;4-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-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 158908447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).