(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol

C29H24F5N5O3 — CID 170434211

About (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol (PubChem CID 170434211) has the molecular formula C29H24F5N5O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol
• PubChem CID: 170434211
• Molecular Formula: C29H24F5N5O3
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.18
• IUPAC Name: (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol
• SMILES: COc1cc(-c2cn(C[C@](O)(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)C(F)(F)F)nn2)cc2cccnc12
• InChI: InChI=1S/C29H24F5N5O3/c1-27(2,40)20-13-23(36-26(24(20)31)16-6-8-19(30)9-7-16)28(41,29(32,33)34)15-39-14-21(37-38-39)18-11-17-5-4-10-35-25(17)22(12-18)42-3/h4-14,40-41H,15H2,1-3H3/t28-/m0/s1
• InChIKey: NMKUMDYBGSDRRI-NDEPHWFRSA-N
• XLogP: 5.52
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol (CID 170434211) is (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol is COc1cc(-c2cn(C[C@](O)(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)C(F)(F)F)nn2)cc2cccnc12.

What is the InChIKey of (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol?

The InChIKey is NMKUMDYBGSDRRI-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24F5N5O3/c1-27(2,40)20-13-23(36-26(24(20)31)16-6-8-19(30)9-7-16)28(41,29(32,33)34)15-39-14-21(37-38-39)18-11-17-5-4-10-35-25(17)22(12-18)42-3/h4-14,40-41H,15H2,1-3H3/t28-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol?

(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol has a molecular weight of 585.53 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-[4-(8-methoxyquinolin-6-yl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 170434211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).