4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C69H84F9N15O6S3 — CID 161432542

About 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 161432542) has the molecular formula C69H84F9N15O6S3 and a molecular weight of 1486.71 g/mol. Its IUPAC name is 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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: 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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: 161432542
• Molecular Formula: C69H84F9N15O6S3
• Molecular Weight: 1486.71 g/mol
• Exact Mass: 1485.57
• IUPAC Name: 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: [H]N=[S@@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)c1
• InChI: InChI=1S/3C23H28F3N5O2S/c1-14(10-23(24,25)26)7-22-29-13-21-19(16-8-18(12-28-11-16)34(2,27)33)9-20(31(21)30-22)15-3-5-17(32)6-4-15;2*1-14(12-23(24,25)26)9-21-29-13-20-18(16-7-8-28-22(10-16)34(2,27)33)11-19(31(20)30-21)15-3-5-17(32)6-4-15/h8-9,11-15,17,27,32H,3-7,10H2,1-2H3;2*7-8,10-11,13-15,17,27,32H,3-6,9,12H2,1-2H3/t14-,15?,17?,34-;14-,15?,17?,34+;14-,15?,17?,34-/m111/s1
• InChIKey: VYFFBSGATCAKNG-HZMXMHMBSA-N
• XLogP: 14.93
• TPSA: 312.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.71
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 161432542) is 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is [H]N=[S@@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)ccn1.[H]N=[S@](C)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)c1.

What is the InChIKey of 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 VYFFBSGATCAKNG-HZMXMHMBSA-N. The full InChI is InChI=1S/3C23H28F3N5O2S/c1-14(10-23(24,25)26)7-22-29-13-21-19(16-8-18(12-28-11-16)34(2,27)33)9-20(31(21)30-22)15-3-5-17(32)6-4-15;2*1-14(12-23(24,25)26)9-21-29-13-20-18(16-7-8-28-22(10-16)34(2,27)33)11-19(31(20)30-21)15-3-5-17(32)6-4-15/h8-9,11-15,17,27,32H,3-7,10H2,1-2H3;2*7-8,10-11,13-15,17,27,32H,3-6,9,12H2,1-2H3/t14-,15?,17?,34-;14-,15?,17?,34+;14-,15?,17?,34-/m111/s1.

What are the key properties of 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-3-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 1486.71 g/mol, XLogP of 14.93, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(methylsulfonimidoyl)-4-pyridinyl]-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[5-(methylsulfonimidoyl)-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 161432542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).