1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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

C69H95F3N20O10S2 — CID 158341057

About 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 158341057) has the molecular formula C69H95F3N20O10S2 and a molecular weight of 1485.78 g/mol. Its IUPAC name is 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 Name: 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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: 158341057
• Molecular Formula: C69H95F3N20O10S2
• Molecular Weight: 1485.78 g/mol
• Exact Mass: 1484.69
• IUPAC Name: 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(C(C)=O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(S(C)(=O)=O)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C24H33N7O3.C23H33N7O4S.C22H29F3N6O3S/c1-15(14-34-3)27-24-25-10-23-21(8-22(31(23)28-24)17-4-6-20(33)7-5-17)18-9-26-30(11-18)19-12-29(13-19)16(2)32;1-15(14-34-2)26-23-24-10-22-20(8-21(30(22)27-23)16-4-6-19(31)7-5-16)17-9-25-29(11-17)18-12-28(13-18)35(3,32)33;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-35(2,33)34)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h8-11,15,17,19-20,33H,4-7,12-14H2,1-3H3,(H,27,28);8-11,15-16,18-19,31H,4-7,12-14H2,1-3H3,(H,26,27);9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t15-,17?,20?;15-,16?,19?;14-,15?,17?/m000/s1
• InChIKey: GRDWWRAJXMPRBU-XTOKYEKXSA-N
• XLogP: 7.74
• TPSA: 351.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.78
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 158341057) is 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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(C4CN(C(C)=O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4CN(S(C)(=O)=O)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 GRDWWRAJXMPRBU-XTOKYEKXSA-N. The full InChI is InChI=1S/C24H33N7O3.C23H33N7O4S.C22H29F3N6O3S/c1-15(14-34-3)27-24-25-10-23-21(8-22(31(23)28-24)17-4-6-20(33)7-5-17)18-9-26-30(11-18)19-12-29(13-19)16(2)32;1-15(14-34-2)26-23-24-10-22-20(8-21(30(22)27-23)16-4-6-19(31)7-5-16)17-9-25-29(11-17)18-12-28(13-18)35(3,32)33;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-35(2,33)34)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h8-11,15,17,19-20,33H,4-7,12-14H2,1-3H3,(H,27,28);8-11,15-16,18-19,31H,4-7,12-14H2,1-3H3,(H,26,27);9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t15-,17?,20?;15-,16?,19?;14-,15?,17?/m000/s1.

What are the key properties of 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 1485.78 g/mol, XLogP of 7.74, 23 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)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 158341057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).