7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile

C70H91F3N18O5 — CID 158982018

About 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile

7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile (PubChem CID 158982018) has the molecular formula C70H91F3N18O5 and a molecular weight of 1321.61 g/mol. Its IUPAC name is 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 158982018
• Molecular Formula: C70H91F3N18O5
• Molecular Weight: 1321.61 g/mol
• Exact Mass: 1320.74
• IUPAC Name: 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
• SMILES: CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.COC[C@H](C)Nc1ncc2c(-c3ccnc(C)c3)cc(C3CCC(C)(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CCC#N)c3)cc(C3CCC(C)(O)CC3)n2n1
• InChI: InChI=1S/C24H33N5O.C23H27F3N6O2.C23H31N7O2/c1-16-12-19(8-11-25-16)20-13-21(18-6-9-24(3,4)10-7-18)29-22(20)14-26-23(28-29)27-17(2)15-30-5;1-13(11-23(24,25)26)30-22-29-12-20-17(15-7-8-28-18(9-15)21(34)27-2)10-19(32(20)31-22)14-3-5-16(33)6-4-14;1-16(15-32-3)27-22-25-13-21-19(18-12-26-29(14-18)10-4-9-24)11-20(30(21)28-22)17-5-7-23(2,31)8-6-17/h8,11-14,17-18H,6-7,9-10,15H2,1-5H3,(H,27,28);7-10,12-14,16,33H,3-6,11H2,1-2H3,(H,27,34)(H,30,31);11-14,16-17,31H,4-8,10,15H2,1-3H3,(H,27,28)/t17-;13-,14?,16?;16-,17?,23?/m000/s1
• InChIKey: JPCUIGOQWSIXBM-ZFOATLEFSA-N
• XLogP: 12.51
• TPSA: 282.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.61
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile (CID 158982018) is 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile is CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.COC[C@H](C)Nc1ncc2c(-c3ccnc(C)c3)cc(C3CCC(C)(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CCC#N)c3)cc(C3CCC(C)(O)CC3)n2n1.

What is the InChIKey of 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is JPCUIGOQWSIXBM-ZFOATLEFSA-N. The full InChI is InChI=1S/C24H33N5O.C23H27F3N6O2.C23H31N7O2/c1-16-12-19(8-11-25-16)20-13-21(18-6-9-24(3,4)10-7-18)29-22(20)14-26-23(28-29)27-17(2)15-30-5;1-13(11-23(24,25)26)30-22-29-12-20-17(15-7-8-28-18(9-15)21(34)27-2)10-19(32(20)31-22)14-3-5-16(33)6-4-14;1-16(15-32-3)27-22-25-13-21-19(18-12-26-29(14-18)10-4-9-24)11-20(30(21)28-22)17-5-7-23(2,31)8-6-17/h8,11-14,17-18H,6-7,9-10,15H2,1-5H3,(H,27,28);7-10,12-14,16,33H,3-6,11H2,1-2H3,(H,27,34)(H,30,31);11-14,16-17,31H,4-8,10,15H2,1-3H3,(H,27,28)/t17-;13-,14?,16?;16-,17?,23?/m000/s1.

What are the key properties of 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile?

7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 1321.61 g/mol, XLogP of 12.51, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,4-dimethylcyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158982018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).