4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C66H83F6N19O6S — CID 158183759

About 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158183759) has the molecular formula C66H83F6N19O6S and a molecular weight of 1384.57 g/mol. Its IUPAC name is 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 158183759
• Molecular Formula: C66H83F6N19O6S
• Molecular Weight: 1384.57 g/mol
• Exact Mass: 1383.64
• IUPAC Name: 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CC1CCC(c2cc(-c3cn[nH]c3)c3cnc(N[C@@H](C)CC(F)(F)F)nn23)CC1.CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4nnc(C)o4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C23H28F3N5O3S.C23H30N8O3.C20H25F3N6/c1-3-35(33,34)18-8-16(11-27-12-18)19-9-20(15-4-6-17(32)7-5-15)31-21(19)13-28-22(30-31)29-14(2)10-23(24,25)26;1-14(13-33-3)26-23-24-10-21-19(8-20(31(21)29-23)16-4-6-18(32)7-5-16)17-9-25-30(11-17)12-22-28-27-15(2)34-22;1-12-3-5-14(6-4-12)17-7-16(15-9-25-26-10-15)18-11-24-19(28-29(17)18)27-13(2)8-20(21,22)23/h8-9,11-15,17,32H,3-7,10H2,1-2H3,(H,29,30);8-11,14,16,18,32H,4-7,12-13H2,1-3H3,(H,26,29);7,9-14H,3-6,8H2,1-2H3,(H,25,26)(H,27,28)/t14-,15?,17?;14-,16?,18?;12?,13-,14?/m000/s1
• InChIKey: FYXDFSSLFMVQDR-CPERLMIBSA-N
• XLogP: 12.32
• TPSA: 308.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.57
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158183759) is 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CC1CCC(c2cc(-c3cn[nH]c3)c3cnc(N[C@@H](C)CC(F)(F)F)nn23)CC1.CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4nnc(C)o4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is FYXDFSSLFMVQDR-CPERLMIBSA-N. The full InChI is InChI=1S/C23H28F3N5O3S.C23H30N8O3.C20H25F3N6/c1-3-35(33,34)18-8-16(11-27-12-18)19-9-20(15-4-6-17(32)7-5-15)31-21(19)13-28-22(30-31)29-14(2)10-23(24,25)26;1-14(13-33-3)26-23-24-10-21-19(8-20(31(21)29-23)16-4-6-18(32)7-5-16)17-9-25-30(11-17)12-22-28-27-15(2)34-22;1-12-3-5-14(6-4-12)17-7-16(15-9-25-26-10-15)18-11-24-19(28-29(17)18)27-13(2)8-20(21,22)23/h8-9,11-15,17,32H,3-7,10H2,1-2H3,(H,29,30);8-11,14,16,18,32H,4-7,12-13H2,1-3H3,(H,26,29);7,9-14H,3-6,8H2,1-2H3,(H,25,26)(H,27,28)/t14-,15?,17?;14-,16?,18?;12?,13-,14?/m000/s1.

What are the key properties of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1384.57 g/mol, XLogP of 12.32, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158183759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).