2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol

C21H25F4N3O — CID 66645696

About 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol

2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol (PubChem CID 66645696) has the molecular formula C21H25F4N3O and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol
• PubChem CID: 66645696
• Molecular Formula: C21H25F4N3O
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.19
• IUPAC Name: 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol
• SMILES: Cc1ccc(F)cc1C(C)(C)CC(O)(CC1C=C2C=CN(N)C=C2N1)C(F)(F)F
• InChI: InChI=1S/C21H25F4N3O/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(29,21(23,24)25)10-16-8-14-6-7-28(26)11-18(14)27-16/h4-9,11,16,27,29H,10,12,26H2,1-3H3
• InChIKey: MJPXJOQEQSKJEM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 61.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?

The IUPAC name of 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol (CID 66645696) is 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol.

What is the SMILES notation for 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?

The canonical SMILES for 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(CC1C=C2C=CN(N)C=C2N1)C(F)(F)F.

What is the InChIKey of 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?

The InChIKey is MJPXJOQEQSKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(29,21(23,24)25)10-16-8-14-6-7-28(26)11-18(14)27-16/h4-9,11,16,27,29H,10,12,26H2,1-3H3.

What are the key properties of 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol?

2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol has a molecular weight of 411.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1,2-dihydropyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 66645696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).