4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C69H92F3N17O5S2 — CID 158194049

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158194049) has the molecular formula C69H92F3N17O5S2 and a molecular weight of 1360.74 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 158194049
• Molecular Formula: C69H92F3N17O5S2
• Molecular Weight: 1360.74 g/mol
• Exact Mass: 1359.69
• IUPAC Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: C[C@@H](Cc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[H]N=[S@@](C)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.[H]N=[S@](C)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1
• InChI: InChI=1S/C23H28F3N5O.2C23H32N6O2S/c1-14(23(24,25)26)9-22-27-12-21-19(16-11-28-30(13-16)17-3-2-4-17)10-20(31(21)29-22)15-5-7-18(32)8-6-15;2*1-15-5-7-17(8-6-15)20-11-19(18-9-10-22(25-12-18)32(4,24)30)21-13-26-23(28-29(20)21)27-16(2)14-31-3/h10-15,17-18,32H,2-9H2,1H3;2*9-13,15-17,24H,5-8,14H2,1-4H3,(H,27,28)/t14-,15?,18?;15?,16-,17?,32+;15?,16-,17?,32-/m000/s1
• InChIKey: GACVLIMJTPTQST-RNNFCASOSA-N
• XLogP: 14.21
• TPSA: 278.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.74
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158194049) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is C[C@@H](Cc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[H]N=[S@@](C)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.[H]N=[S@](C)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC)ncc23)cn1.

What is the InChIKey of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is GACVLIMJTPTQST-RNNFCASOSA-N. The full InChI is InChI=1S/C23H28F3N5O.2C23H32N6O2S/c1-14(23(24,25)26)9-22-27-12-21-19(16-11-28-30(13-16)17-3-2-4-17)10-20(31(21)29-22)15-5-7-18(32)8-6-15;2*1-15-5-7-17(8-6-15)20-11-19(18-9-10-22(25-12-18)32(4,24)30)21-13-26-23(28-29(20)21)27-16(2)14-31-3/h10-15,17-18,32H,2-9H2,1H3;2*9-13,15-17,24H,5-8,14H2,1-4H3,(H,27,28)/t14-,15?,18?;15?,16-,17?,32+;15?,16-,17?,32-/m000/s1.

What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1360.74 g/mol, XLogP of 14.21, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158194049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).