(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H25ClF2N4O3S — CID 59972509

About (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 59972509) has the molecular formula C25H25ClF2N4O3S and a molecular weight of 535.02 g/mol. Its IUPAC name is (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 59972509
• Molecular Formula: C25H25ClF2N4O3S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.13
• IUPAC Name: (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](SC1COC(/C=C/C=C/c2ccc(Cl)nc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H25ClF2N4O3S/c1-17(25(33,14-32-16-29-15-31-32)21-8-7-19(27)10-22(21)28)36-20-12-34-24(35-13-20)5-3-2-4-18-6-9-23(26)30-11-18/h2-11,15-17,20,24,33H,12-14H2,1H3/b4-2+,5-3+/t17-,20?,24?,25?/m1/s1
• InChIKey: AXOHNRWINOTXRI-RFDCMLDSSA-N
• XLogP: 4.63
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 59972509) is (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](SC1COC(/C=C/C=C/c2ccc(Cl)nc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is AXOHNRWINOTXRI-RFDCMLDSSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3S/c1-17(25(33,14-32-16-29-15-31-32)21-8-7-19(27)10-22(21)28)36-20-12-34-24(35-13-20)5-3-2-4-18-6-9-23(26)30-11-18/h2-11,15-17,20,24,33H,12-14H2,1H3/b4-2+,5-3+/t17-,20?,24?,25?/m1/s1.

What are the key properties of (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 535.02 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 59972509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).