1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol

C26H25F4N3O2 — CID 91394963

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol (PubChem CID 91394963) has the molecular formula C26H25F4N3O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
• PubChem CID: 91394963
• Molecular Formula: C26H25F4N3O2
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(C(c1ccccc1)c1cc2ncncc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C26H25F4N3O2/c1-24(2,18-11-17(27)9-10-22(18)35-3)14-25(34,26(28,29)30)23(16-7-5-4-6-8-16)20-12-19-21(33-20)13-31-15-32-19/h4-13,15,23,33-34H,14H2,1-3H3
• InChIKey: FFIFVUQQMULRTI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol (CID 91394963) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(C(c1ccccc1)c1cc2ncncc2[nH]1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?

The InChIKey is FFIFVUQQMULRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O2/c1-24(2,18-11-17(27)9-10-22(18)35-3)14-25(34,26(28,29)30)23(16-7-5-4-6-8-16)20-12-19-21(33-20)13-31-15-32-19/h4-13,15,23,33-34H,14H2,1-3H3.

What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol?

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol has a molecular weight of 487.50 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[phenyl(5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol is sourced from PubChem (CID 91394963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).