2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C72H91F6N17O8S — CID 160799666

About 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 160799666) has the molecular formula C72H91F6N17O8S and a molecular weight of 1468.69 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 160799666
• Molecular Formula: C72H91F6N17O8S
• Molecular Weight: 1468.69 g/mol
• Exact Mass: 1467.69
• IUPAC Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CCC(=O)C(C)(C)n1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.C[C@H](Cc1ncc2c(-c3ccc(S(C)(=O)=O)nc3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.Cc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(C[C@@H](C)CC(F)(F)F)ncc34)cn2)o1
• InChI: InChI=1S/C25H36N6O3.C24H28F3N7O2.C23H27F3N4O3S/c1-6-23(33)25(3,4)30-14-18(12-27-30)20-11-21(17-7-9-19(32)10-8-17)31-22(20)13-26-24(29-31)28-16(2)15-34-5;1-14(9-24(25,26)27)7-22-28-11-21-19(8-20(34(21)32-22)16-3-5-18(35)6-4-16)17-10-29-33(12-17)13-23-31-30-15(2)36-23;1-14(11-23(24,25)26)9-21-27-13-20-18(16-5-8-22(28-12-16)34(2,32)33)10-19(30(20)29-21)15-3-6-17(31)7-4-15/h11-14,16-17,19,32H,6-10,15H2,1-5H3,(H,28,29);8,10-12,14,16,18,35H,3-7,9,13H2,1-2H3;5,8,10,12-15,17,31H,3-4,6-7,9,11H2,1-2H3/t16-,17?,19?;14-,16?,18?;14-,15?,17?/m011/s1
• InChIKey: SCXDRHKJGMXHRG-CJUMOQRBSA-N
• XLogP: 12.60
• TPSA: 311.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.69
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 160799666) is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCC(=O)C(C)(C)n1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.C[C@H](Cc1ncc2c(-c3ccc(S(C)(=O)=O)nc3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.Cc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(C[C@@H](C)CC(F)(F)F)ncc34)cn2)o1.

What is the InChIKey of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is SCXDRHKJGMXHRG-CJUMOQRBSA-N. The full InChI is InChI=1S/C25H36N6O3.C24H28F3N7O2.C23H27F3N4O3S/c1-6-23(33)25(3,4)30-14-18(12-27-30)20-11-21(17-7-9-19(32)10-8-17)31-22(20)13-26-24(29-31)28-16(2)15-34-5;1-14(9-24(25,26)27)7-22-28-11-21-19(8-20(34(21)32-22)16-3-5-18(35)6-4-16)17-10-29-33(12-17)13-23-31-30-15(2)36-23;1-14(11-23(24,25)26)9-21-27-13-20-18(16-5-8-22(28-12-16)34(2,32)33)10-19(30(20)29-21)15-3-6-17(31)7-4-15/h11-14,16-17,19,32H,6-10,15H2,1-5H3,(H,28,29);8,10-12,14,16,18,35H,3-7,9,13H2,1-2H3;5,8,10,12-15,17,31H,3-4,6-7,9,11H2,1-2H3/t16-,17?,19?;14-,16?,18?;14-,15?,17?/m011/s1.

What are the key properties of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1468.69 g/mol, XLogP of 12.60, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpentan-3-one;4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(6-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 160799666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).